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Amitrole
61-82-5 | DTXSID0020076

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID0020076'.

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Intrinsic Properties

Molecular Formula: C2H4N4

Average Mass: 84.082 g/mol

Monoisotopic Mass: 84.043596 g/mol

Structural Identifiers

IUPAC Name: 1H-1,2,4-Triazol-3-amine

SMILES: NC1=NNC=N1

InChI String: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

InChIKey: KLSJWNVTNUYHDU-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/DTXSID0020076 (accessed May 25, 2018), Amitrole

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

-0.970 (1)

-0.814 (5)

-

-0.870

-0.970

-1.05 to -0.470

-

Water Solubility

3.33 (1)

3.45 (4)

-

1.47

3.33

5.52e-01 to 10.3

mol/L

Density

-

1.42 (2)

-

1.42

-

1.35 to 1.49

g/cm^3

Flash Point

-

181 (2)

-

181

-

170 to 191

°C

Melting Point

154 (10)

132 (4)

154

137

150 to 159

69.5 to 187

°C

Boiling Point

-

276 (5)

-

258

-

238 to 347

°C

Surface Tension

-

105 (1)

- - - -

dyn/cm

Vapor Pressure

4.40e-07 (1)

1.85e-05 (3)

-

5.06e-07

4.40e-07

4.80e-07 to 5.45e-05

mmHg

LogKoa: Octanol-Air

-

7.09 (1)

- - - - -

Henry's Law

-

3.08e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

21.1 (1)

- - - -

cm^3

Molar Volume

-

56.5 (1)

- - - -

cm^3

Polarizability

-

8.37 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-0.970 (1)

-

-0.970

Predicted

-0.814 (5)

-0.870

-1.05 to -0.470

Experimental

Source

Result

PhysPropNCCT

-0.970

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.470

Not Available

Not Available

NICEATM

-0.944

Not Available

Available

ACD/Labs Consensus

-0.733

Not Available

Not Available

ACD/Labs

-0.870

Not Available

Not Available

OPERA

-1.05

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

3.33 (1)

-

3.33

Predicted

3.45 (4)

1.47

5.52e-01 to 10.3

Experimental

Source

Result

PhysPropNCCT

3.33 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

10.3 mol/L

Not Available

Not Available

NICEATM

5.60e-01 mol/L

Not Available

Available

TEST

5.52e-01 mol/L

TEST Report

Not Available

OPERA

2.38 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.42 (2)

1.42

1.35 to 1.49

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

181 (2)

181

170 to 191

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

191 °C

Not Available

Not Available

TEST

170 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

154 (10)

154

150 to 159

Predicted

132 (4)

137

69.5 to 187

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

276 (5)

258

238 to 347

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

258 °C

Not Available

Not Available

NICEATM

276 °C

Not Available

Available

ACD/Labs

347 °C

Not Available

Not Available

TEST

238 °C

TEST Report

Not Available

OPERA

258 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

105 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

105 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

4.40e-07 (1)

-

4.40e-07

Predicted

1.85e-05 (3)

5.06e-07

4.80e-07 to 5.45e-05

Experimental

Source

Result

PhysPropNCCT

4.40e-07 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.06e-07 mmHg

Not Available

Available

ACD/Labs

5.45e-05 mmHg

Not Available

Not Available

OPERA

4.80e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.09

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.08e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.08e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

21.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

56.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.5 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

8.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.37 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

17.8 (1)

7.00 (2)

-

7.00

17.8

2.75 to 11.2

L/kg

Atmos. Hydroxylation Rate

-

2.15e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.95 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.35e-01 (1)

- - - -

days

Bioaccumulation Factor

-

8.98e-01 (1)

- - - - -

Bioconcentration Factor

3.09 (1)

10.2 (5)

-

3.16

3.09

5.85e-01 to 43.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

17.8 (1)

-

17.8

Predicted

7.00 (2)

7.00

2.75 to 11.2

Experimental

Source

Result

PhysPropNCCT

17.8 L/kg

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.75 L/kg

Not Available

Not Available

OPERA

11.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.15e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.15e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.95 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.95 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.35e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.35e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

8.98e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.98e-01

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental

3.09 (1)

-

3.09

Predicted

10.2 (5)

3.16

5.85e-01 to 43.2

Experimental

Source

Result

PhysPropNCCT

3.09

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.98e-01

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

43.2

Not Available

Available

TEST

5.85e-01

TEST Report

Not Available

OPERA

3.21

OPERA Model Report

Available

Found 76 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Amitrole
1H-1,2,4-Triazol-3-amine
61-82-5 Active CAS-RN
1H-1,2,4-Triazol-3-amine
3-Amino-1,2,4-triazole
3-Aminotriazole
1H-1,2,4-Triazol-3-ylamine
1H-1,2,4-Triazol-5-amine
1H-1,2,4-Triazolamine
1H-1,2,4-Triazole, 3-amino-
2,3,5,6-Tetraazabicyclo[2.1.1]hex-1-ene
2-Amino-1,3,4-triazole
3-Amino-1H-1,2,4-triazole
3-Amino-2H-1,2,4-triazole
3-Amino-s-triazole
5-Amino-1,2,4-triazole
5-Amino-1H-1,2,4-triazole
Amitrol
Amitrol T
Azaplant
Cytrole
Herbicide, Amino-1H-1,2,4-triazole, 3-
Herbidal total
Herbizole
NSC 34809
NSC 7243
s-Triazole, 3-amino-
TRIAZOLE (1,2,4), 3-AMINO-4H
Weedazol
X-All liquid
Amino triazole weedkiller 90
Aminotriazole
2-Aminotriazole
Aminotriazol-spritzpulver
Amitolamitril
Amitril T.L.
Amitrol-T
Amizol D
Amizol F
Amizol dp nau
Campaprim A 1544
Caswell No. 040
Diurol 5030
EINECS 200-521-5
Elmasil
Emisol F
EPA Pesticide Chemical Code 004401
Fenavar
Kleer-lot
Radoxone TL
Ramizol
RCRA waste number U011
Simazol
Triazolamine
Vorox AA
Vorox AS
Weedar ADS
Weedar AT
Weedazin
Weedazin arginit
Weedazol T
Weedazol GP2
Weedazol super
Weedex granulat
Weedoclor
UNII-ZF80H5GXUF FDA Registry Number
1057722-43-6 Deleted CAS-RN
11121-00-9 Deleted CAS-RN
151517-46-3 Deleted CAS-RN
155-25-9 Deleted CAS-RN
16681-74-6 Deleted CAS-RN
29212-82-6 Deleted CAS-RN
30922-30-6 Deleted CAS-RN
6051-75-8 Deleted CAS-RN
63598-72-1 Deleted CAS-RN
64598-23-8 Deleted CAS-RN
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Toxics Release Inventory


National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7781st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.40e-09

4.30e-07

Ages 12-19

7.27e-09

5.54e-07

Ages 20-65

4.61e-09

4.67e-07

Ages 65+

4.24e-09

3.32e-07

BMI > 30

4.45e-09

3.28e-07

BMI < 30

5.60e-09

4.34e-07

Repro. Age Females

5.12e-09

5.28e-07

Females

3.95e-09

5.24e-07

Males

2.49e-09

2.66e-07

Total

4.59e-09

3.46e-07

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