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Atrazine
1912-24-9 | DTXSID9020112

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9020112'.

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Intrinsic Properties

Molecular Formula: C8H14ClN5

Average Mass: 215.69 g/mol

Monoisotopic Mass: 215.093773 g/mol

Structural Identifiers

IUPAC Name: 6-Chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine

SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1

InChI String: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChIKey: MXWJVTOOROXGIU-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID9020112 (accessed April 24, 2018), Atrazine

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

2.61 (1)

2.67 (5)

-

2.66

2.61

2.50 to 2.82

-

Water Solubility

1.30e-04 (1)

4.49e-04 (4)

-

3.28e-04

1.30e-04

1.46e-04 to 9.93e-04

mol/L

Density

-

1.25 (2)

-

1.25

-

1.24 to 1.27

g/cm^3

Flash Point

-

176 (2)

-

176

-

175 to 177

°C

Melting Point

174 (6)

152 (4)

174

154

173 to 177

114 to 185

°C

Boiling Point

-

323 (5)

-

313

-

284 to 368

°C

Surface Tension

-

53.8 (1)

- - - -

dyn/cm

Thermal Conductivity

-

158 (1)

- - - -

mW/(m*K)

Vapor Pressure

2.89e-07 (1)

3.48e-06 (4)

-

5.05e-07

2.89e-07

2.28e-07 to 1.27e-05

mmHg

LogKoa: Octanol-Air

-

8.38 (1)

- - - - -

Henry's Law

-

1.25e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

58.5 (1)

- - - -

cm^3

Molar Volume

-

170 (1)

- - - -

cm^3

Polarizability

-

23.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.61 (1)

-

2.61

Predicted

2.67 (5)

2.66

2.50 to 2.82

Experimental

Source

Result

PhysPropNCCT

2.61

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.82

Not Available

Not Available

NICEATM

2.50

Not Available

Available

ACD/Labs Consensus

2.66

Not Available

Not Available

ACD/Labs

2.63

Not Available

Not Available

OPERA

2.73

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.30e-04 (1)

-

1.30e-04

Predicted

4.49e-04 (4)

3.28e-04

1.46e-04 to 9.93e-04

Experimental

Source

Result

PhysPropNCCT

1.30e-04 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.93e-04 mol/L

Not Available

Not Available

NICEATM

2.16e-04 mol/L

Not Available

Available

TEST

4.41e-04 mol/L

TEST Report

Not Available

OPERA

1.46e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.25 (2)

1.25

1.24 to 1.27

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.27 g/cm^3

Not Available

Not Available

TEST

1.24 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

176 (2)

176

175 to 177

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

177 °C

Not Available

Not Available

TEST

175 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

174 (6)

174

173 to 177

Predicted

152 (4)

154

114 to 185

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

323 (5)

313

284 to 368

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

313 °C

Not Available

Not Available

NICEATM

284 °C

Not Available

Available

ACD/Labs

368 °C

Not Available

Not Available

TEST

312 °C

TEST Report

Not Available

OPERA

337 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.8 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

158 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

158 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

2.89e-07 (1)

-

2.89e-07

Predicted

3.48e-06 (4)

5.05e-07

2.28e-07 to 1.27e-05

Experimental

Source

Result

PhysPropNCCT

2.89e-07 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.13e-07 mmHg

Not Available

Available

ACD/Labs

1.27e-05 mmHg

Not Available

Not Available

TEST

4.97e-07 mmHg

TEST Report

Not Available

OPERA

2.28e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.25e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.25e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

58.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

170 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

170 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

174 (1)

161 (2)

-

161

174

144 to 178

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.92 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

8.91e-02 (1)

9.83e-02 (1)

- - - -

days

Bioaccumulation Factor

-

18.9 (1)

- - - - -

Bioconcentration Factor

7.94 (1)

45.9 (5)

-

8.93

7.94

7.45 to 186

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

174 (1)

-

174

Predicted

161 (2)

161

144 to 178

Experimental

Source

Result

PhysPropNCCT

174 L/kg

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

144 L/kg

Not Available

Not Available

OPERA

178 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.92 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.92 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental

8.91e-02 (1)

-

-
Predicted

9.83e-02 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

8.91e-02 days

Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.83e-02 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

18.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

18.9

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental

7.94 (1)

-

7.94

Predicted

45.9 (5)

8.93

7.45 to 186

Experimental

Source

Result

PhysPropNCCT

7.94

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

18.9

Not Available

Not Available

EPISUITE

7.45

Not Available

Not Available

NICEATM

186

Not Available

Available

TEST

8.49

TEST Report

Not Available

OPERA

8.93

OPERA Model Report

Available

Found 101 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Atrazine
6-Chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine
1,3,5-Triazine-2,4-diamine, 6-chloro-N2-ethyl-N4-(1-methylethyl)-
1912-24-9 Active CAS-RN
1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-
1,3,5-Triazine-2,4-diamine, 6-chloro-N2-ethyl-N4-(1-methylethyl)-
1-Chloro-3-ethylamino-5-isopropylamino-2,4,6-triazine
2-Chloro-4-(ethylamino)-6-(2-propylamino)-s-triazine
2-Chloro-4-(ethylamino)-6-(isopropylamino)-s-triazine
2-Chloro-4-(ethylamino)-6-(isopropylamino)triazine
2-Chloro-4-ethylamineisopropylamine-s-triazine
2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine
2-Chloro-4-ethylamino-6-isopropylamino-s-triazine
2-Ethylamino-4-isopropylamino-6-chloro-s-triazine
6-Chloro-4-(ethylamino)-2-(isopropylamino)-s-triazine
6-Chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
AAtrex Nine-O
Akticon
Aktikon
Aktikon PK
Aktinit A
Aktinit PK
Argezin
Atragranz
Atranex
Atranex 80WP
Atraphyt
Atrataf
Atrazin
atrazina
Azoprim
Chromozin
Farmozine
Gesamprim
Gesaprim
Gesaprim 50
Gesaprim 500
Gesaprim L
Herbatoxol
Hungazin
Hungazin PK
NSC 163046
Nu-Trazine
Oleogesaprim
Oleogesaprim 200
Primatol A
Primoleo
Radazin
Radazin T
s-Triazine, 2-chloro-4-(ethylamino)-6-(isopropylamino)-
Triazine A 1294
Zealin L
Zeazine
Actinite PK
Aneldazin
Atazinax
Atrasine
Atratol
Atratol A
BRN 0612020
Caswell No. 063
Cekuzina-T
1-Chloro-3-ethylamino-5-isopropylamino-s-triazine
6-Chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine
2-Chloro-4-(2-propylamino)-6-ethylamino-s-triazine
Crisatrina
Crisazine
EINECS 217-617-8
EPA Pesticide Chemical Code 080803
Farmco atrazine
Fenamine
Geigy 30,027
Gesoprim
Griffex
Pitezin
Primaze
Radizin
Shell atrazine herbicide
Strazine
Vectal SC
Weedex A
Gesaprin
2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin
2-Aethylamino-4-isopropylamino-6-chlor-1,3,5-triazin
UNII-QJA9M5H4IM FDA Registry Number
2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE
2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine
2-chloro-4-ethylamino-6-isopropylamino-s-triazine
6-chloranyl-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine
6-chloro-N4-ethyl-N2-isopropyl-1,3,5-triazine-2,4-diamine
6-chloro-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine
[4-chloro-6-(ethylamino)-s-triazin-2-yl]-isopropyl-amine
11121-31-6 Deleted CAS-RN
12040-45-8 Deleted CAS-RN
12797-72-7 Deleted CAS-RN
39400-72-1 Deleted CAS-RN
69771-31-9 Deleted CAS-RN
93616-39-8 Deleted CAS-RN
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Toxics Release Inventory


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National Health and Nutrition Examination Survey (NHANES) Inferences (mg/kg-bw/day)

Lower 95th Limit

Upper 95th Limit

Median

Ages 6-11

3.21e-09

4.23e-07

4.79e-08

Ages 12-19

1.84e-09

4.70e-07

5.21e-08

Ages 20-65

5.53e-09

4.38e-07

7.79e-08

Ages 65+

2.42e-09

4.97e-07

6.93e-08

BMI > 30

3.56e-09

4.01e-07

6.19e-08

BMI < 30

3.70e-09

4.63e-07

5.98e-08

Repro. Age Females

3.96e-09

5.39e-07

8.17e-08

Females

4.30e-09

4.34e-07

7.04e-08

Males

1.71e-09

3.75e-07

4.20e-08

Total

2.81e-09

3.81e-07

5.76e-08

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6590th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

9.59e-08

4.32e-06

Ages 12-19

6.85e-08

3.90e-06

Ages 20-65

7.78e-08

5.37e-06

Ages 65+

5.97e-08

3.56e-06

BMI > 30

7.01e-08

3.48e-06

BMI < 30

6.85e-08

3.35e-06

Repro. Age Females

6.32e-08

3.70e-06

Females

7.00e-08

4.23e-06

Males

6.11e-08

4.24e-06

Total

6.56e-08

4.12e-06

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