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Benzoic acid, 2-chloro-5-(((methyl(1-methylethyl)amino)thioxomethyl)amino)-, 1-methylethyl ester
165549-86-0 | DTXSID10167976

Searched by CAS-RN: Found 1 result for '165549-86-0'.

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Intrinsic Properties

Molecular Formula: C15H21ClN2O2S

Average Mass: 328.86 g/mol

Monoisotopic Mass: 328.101227 g/mol

Structural Identifiers

IUPAC Name: Propan-2-yl 2-chloro-5-{[methyl(propan-2-yl)carbamothioyl]amino}benzoate

SMILES: CC(C)OC(=O)C1=C(Cl)C=CC(NC(=S)N(C)C(C)C)=C1

InChI String: InChI=1S/C15H21ClN2O2S/c1-9(2)18(5)15(21)17-11-6-7-13(16)12(8-11)14(19)20-10(3)4/h6-10H,1-5H3,(H,17,21)

InChIKey: JSJCTFCRCRGAPI-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/DTXSID10167976 (accessed April 25, 2018), Benzoic acid, 2-chloro-5-(((methyl(1-methylethyl)amino)thioxomethyl)amino)-, 1-methylethyl ester

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.58 (5)

-

3.81

-

2.90 to 3.93

-

Water Solubility

-

1.43e-04 (4)

-

7.23e-05

-

2.38e-05 to 4.04e-04

mol/L

Density

-

1.22 (2)

-

1.22

-

1.22

g/cm^3

Flash Point

-

189 (2)

-

189

-

179 to 198

°C

Melting Point

-

146 (4)

-

138

-

128 to 179

°C

Boiling Point

-

385 (5)

-

394

-

331 to 423

°C

Surface Tension

-

48.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.55e-07 (4)

-

1.72e-07

-

7.63e-08 to 1.00e-06

mmHg

LogKoa: Octanol-Air

-

11.4 (1)

- - - - -

Henry's Law

-

4.91e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

91.3 (1)

- - - -

cm^3

Molar Volume

-

271 (1)

- - - -

cm^3

Polarizability

-

36.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.58 (5)

3.81

2.90 to 3.93

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.93

Not Available

Not Available

NICEATM

3.41

Not Available

Available

ACD/Labs Consensus

3.86

Not Available

Not Available

ACD/Labs

3.81

Not Available

Not Available

OPERA

2.90

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.43e-04 (4)

7.23e-05

2.38e-05 to 4.04e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.14e-04 mol/L

Not Available

Not Available

NICEATM

4.04e-04 mol/L

Not Available

Available

OPERA

2.38e-05 mol/L

OPERA Model Report

Available

TEST

3.06e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (2)

1.22

1.22

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.22 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

189 (2)

189

179 to 198

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

198 °C

Not Available

Not Available

TEST

179 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

146 (4)

138

128 to 179

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

148 °C

Not Available

Not Available

NICEATM

128 °C

Not Available

Available

TEST

128 °C

TEST Report

Not Available

OPERA

179 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

385 (5)

394

331 to 423

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

394 °C

Not Available

Not Available

NICEATM

331 °C

Not Available

Available

ACD/Labs

404 °C

Not Available

Not Available

TEST

423 °C

TEST Report

Not Available

OPERA

374 °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 - - -
Predicted

3.55e-07 (4)

1.72e-07

7.63e-08 to 1.00e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.18e-07 mmHg

Not Available

Available

ACD/Labs

1.00e-06 mmHg

Not Available

Not Available

TEST

2.25e-07 mmHg

TEST Report

Not Available

OPERA

7.63e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.91e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.91e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

91.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

271 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

271 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

549 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.24 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.97e-01 (1)

- - - -

days

Bioconcentration Factor

-

219 (3)

-

135

-

28.3 to 494

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

549 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

549 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.24 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.97e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.97e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

219 (3)

135

28.3 to 494

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

494

Not Available

Available

TEST

28.3

TEST Report

Not Available

OPERA

135

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzoic acid, 2-chloro-5-(((methyl(1-methylethyl)amino)thioxomethyl)amino)-, 1-methylethyl ester
Propan-2-yl 2-chloro-5-{[methyl(propan-2-yl)carbamothioyl]amino}benzoate
Benzoic acid, 2-chloro-5-[[[methyl(1-methylethyl)amino]thioxomethyl]amino]-, 1-methylethyl ester
165549-86-0 Active CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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