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Bentazone
25057-89-0 | DTXSID0023901

Searched by Approved Name: Found 1 result for 'Bentazone'.

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Intrinsic Properties

Molecular Formula: C10H12N2O3S

Average Mass: 240.28 g/mol

Monoisotopic Mass: 240.056863 g/mol

Structural Identifiers

IUPAC Name: 3-(Propan-2-yl)-2lambda6,1,3-benzothiadiazine-2,2,4(1H,3H)-trione

SMILES: CC(C)N1C(=O)C2=C(NS1(=O)=O)C=CC=C2

InChI String: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

InChIKey: ZOMSMJKLGFBRBS-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/DTXSID0023901 (accessed July 16, 2018), Bentazone

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

2.34 (1)

2.05 (5)

-

1.96

2.34

1.67 to 2.80

-

Water Solubility

2.08e-03 (1)

3.27e-03 (4)

-

1.69e-03

2.08e-03

5.41e-05 to 9.66e-03

mol/L

Density

-

1.35 (1)

- - - -

g/cm^3

Flash Point

-

193 (1)

- - - -

°C

Melting Point

138 (2)

142 (4)

138

139

138

116 to 173

°C

Boiling Point

-

356 (4)

-

352

-

304 to 415

°C

Surface Tension

-

48.0 (1)

- - - -

dyn/cm

Vapor Pressure

3.45e-06 (1)

1.56e-06 (3)

-

1.80e-06

3.45e-06

9.43e-07 to 1.94e-06

mmHg

LogKoa: Octanol-Air

-

9.81 (1)

- - - - -

Henry's Law

-

2.59e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

59.7 (1)

- - - -

cm^3

Molar Volume

-

179 (1)

- - - -

cm^3

Polarizability

-

23.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.34 (1)

-

2.34

Predicted

2.05 (5)

1.96

1.67 to 2.80

Experimental

Source

Result

PhysPropNCCT

2.34

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.67

Not Available

Not Available

NICEATM

1.79

Not Available

Available

ACD/Labs Consensus

2.04

Not Available

Not Available

ACD/Labs

2.80

Not Available

Not Available

OPERA

1.96

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

2.08e-03 (1)

-

2.08e-03

Predicted

3.27e-03 (4)

1.69e-03

5.41e-05 to 9.66e-03

Experimental

Source

Result

PhysPropNCCT

2.08e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.12e-03 mol/L

Not Available

Not Available

NICEATM

9.66e-03 mol/L

Not Available

Available

OPERA

2.27e-03 mol/L

OPERA Model Report

Available

TEST

5.41e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

193 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

193 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental

138 (2)

138

138

Predicted

142 (4)

139

116 to 173

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

138 °C

PhysPropNCCT

138 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

173 °C

Not Available

Not Available

NICEATM

126 °C

Not Available

Available

OPERA

153 °C

OPERA Model Report

Available

TEST

116 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

356 (4)

352

304 to 415

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

415 °C

Not Available

Not Available

NICEATM

308 °C

Not Available

Available

ACD/Labs

396 °C

Not Available

Not Available

OPERA

304 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

3.45e-06 (1)

-

3.45e-06

Predicted

1.56e-06 (3)

1.80e-06

9.43e-07 to 1.94e-06

Experimental

Source

Result

PhysPropNCCT

3.45e-06 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.94e-06 mmHg

Not Available

Available

ACD/Labs

1.80e-06 mmHg

Not Available

Not Available

OPERA

9.43e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.81

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.59e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.59e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

59.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

179 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

179 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

33.1 (1)

83.0 (2)

-

83.0

33.1

37.9 to 128

L/kg

Atmos. Hydroxylation Rate

-

1.68e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.90 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.30e-02 (1)

- - - -

days

Bioaccumulation Factor

-

22.6 (1)

- - - - -

Bioconcentration Factor

-

10.2 (4)

-

8.83

-

6.83e-01 to 22.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

33.1 (1)

-

33.1

Predicted

83.0 (2)

83.0

37.9 to 128

Experimental

Source

Result

PhysPropNCCT

33.1 L/kg

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

128 L/kg

Not Available

Not Available

OPERA

37.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.68e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.90 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.30e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.30e-02 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

22.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

22.6

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.2 (4)

8.83

6.83e-01 to 22.6

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

22.6

Not Available

Not Available

EPISUITE

16.3

Not Available

Not Available

NICEATM

6.83e-01

Not Available

Available

OPERA

1.42

OPERA Model Report

Available

Found 42 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Bentazone
3-(Propan-2-yl)-2lambda6,1,3-benzothiadiazine-2,2,4(1H,3H)-trione
1H-2,1,3-Benzothiadiazin-4(3H)-one, 3-(1-methylethyl)-, 2,2-dioxide
25057-89-0 Active CAS-RN
Bentazon
Basagran
1H-2,1,3-Benzothiadiazin-4(3H)-one, 3-(1-methylethyl)-, 2,2-dioxide
1H-2,1,3-Benzothiadiazin-4(3H)-one, 3-isopropyl-, 2,2-dioxide
3,4-Dihydro-3-isopropyl-1H-2,1,3-benzothiadiazin-4-one 2,2-dioxide
3,4-Dihydro-3-isopropyl-4-oxo-1H-2,1,3-benzothiadiazine 2,2-dioxide
3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide
3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one S,S-dioxide
3-Isopropyl-1H-2,1,3-benzothiadiazine-4(3H)-one 2,2-dioxide
3-Isopropyl-2,1,3-benzothiadiazin-4-one 2,2-dioxide
3-Isopropyl-2,1,3-benzothiadiazine-4-one 2,2-dioxide
3-Isopropyl-2,1,3-benzothiadiazinon-(4)-2,2-dioxide
3-Isopropyl-2,1,3-benzothiodiazin-4-one 2,2-dioxide
3-Isopropyl-4-oxo-2,1,3-benzothiadiazine 2,2-dioxide
BAS 351-07H
Basagran 480
Bendioxide
bentazona
BENZO-1H-2,1,3-THIADIAZIN-4(3H)-ONE, 3-( 1-METHYLETHYL)-, 2,2-DIOXIDE
Basagran M
Basagran KV
Basagran-plus
1H-2,1,3-Benzothiadiazin-4(3H)-one-2,2-dioxide, 3-isopropyl-
BRN 0530220
Caswell No. 509C
EINECS 246-585-8
EPA Pesticide Chemical Code 275200
Graminon-plus
3-Isopropyl-1H-benzo-2,1,3-thiadiazin-4-one 2,2-dioxide
3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one-2,2-dioxide
3-(1-Methylethyl)-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide
3-(1-Methylethyl)-(1H)-2,1,3-benzothiadiazin-4(3H)-one-2,2-dioxide
Pentazone
3-Isopropyl-2,1,3-benzothiadiazinon-(4)-2,2-dioxid
UNII-R4S7ZGZ9CT FDA Registry Number
12705-05-4 Deleted CAS-RN
21723-40-0 Deleted CAS-RN
58856-82-9 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7564th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.19e-08

9.44e-07

Ages 12-19

1.64e-08

1.58e-06

Ages 20-65

1.16e-08

9.74e-07

Ages 65+

1.04e-08

1.46e-06

BMI > 30

9.97e-09

1.15e-06

BMI < 30

1.52e-08

1.19e-06

Repro. Age Females

1.49e-08

1.60e-06

Females

1.50e-08

1.49e-06

Males

7.77e-09

9.44e-07

Total

1.70e-08

1.43e-06

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