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Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-(acetyloxy)ethyl ester
135813-16-0 | DTXSID80159560

Searched by CAS-RN: Found 1 result for '135813-16-0'.

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Intrinsic Properties

Molecular Formula: C15H18ClNO5S

Average Mass: 359.82 g/mol

Monoisotopic Mass: 359.059422 g/mol

Structural Identifiers

IUPAC Name: 2-(Acetyloxy)ethyl 2-chloro-5-({[(propan-2-yl)oxy]carbonothioyl}amino)benzoate

SMILES: CC(C)OC(=S)NC1=CC(C(=O)OCCOC(C)=O)=C(Cl)C=C1

InChI String: InChI=1S/C15H18ClNO5S/c1-9(2)22-15(23)17-11-4-5-13(16)12(8-11)14(19)21-7-6-20-10(3)18/h4-5,8-9H,6-7H2,1-3H3,(H,17,23)

InChIKey: DZNUZIZLRUTEBO-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/DTXSID80159560 (accessed June 21, 2018), Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-(acetyloxy)ethyl 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

-

3.36 (5)

-

3.62

-

2.37 to 3.74

-

Water Solubility

-

2.99e-04 (3)

-

7.09e-05

-

9.54e-06 to 8.16e-04

mol/L

Density

-

1.32 (1)

- - - -

g/cm^3

Flash Point

-

228 (1)

- - - -

°C

Melting Point

-

110 (4)

-

103

-

89.7 to 143

°C

Boiling Point

-

386 (4)

-

387

-

316 to 453

°C

Surface Tension

-

52.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.48e-07 (3)

-

3.94e-07

-

2.09e-08 to 9.31e-07

mmHg

LogKoa: Octanol-Air

-

10.7 (1)

- - - - -

Henry's Law

-

1.65e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

91.1 (1)

- - - -

cm^3

Molar Volume

-

273 (1)

- - - -

cm^3

Polarizability

-

36.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.36 (5)

3.62

2.37 to 3.74

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.74

Not Available

Not Available

NICEATM

3.41

Not Available

Available

ACD/Labs Consensus

3.65

Not Available

Not Available

ACD/Labs

3.62

Not Available

Not Available

OPERA

2.37

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.99e-04 (3)

7.09e-05

9.54e-06 to 8.16e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.54e-06 mol/L

Not Available

Not Available

NICEATM

8.16e-04 mol/L

Not Available

Available

OPERA

7.09e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.32 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

228 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

228 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

110 (4)

103

89.7 to 143

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

143 °C

Not Available

Not Available

NICEATM

112 °C

Not Available

Available

OPERA

94.2 °C

OPERA Model Report

Available

TEST

89.7 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

386 (4)

387

316 to 453

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

411 °C

Not Available

Not Available

NICEATM

316 °C

Not Available

Available

ACD/Labs

453 °C

Not Available

Not Available

OPERA

362 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

52.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.48e-07 (3)

3.94e-07

2.09e-08 to 9.31e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.94e-07 mmHg

Not Available

Available

ACD/Labs

2.09e-08 mmHg

Not Available

Not Available

OPERA

9.31e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.65e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-09 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

91.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

273 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

273 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1640 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.76e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.62 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.39e-01 (1)

- - - -

days

Bioconcentration Factor

-

35.5 (2)

-

35.5

-

7.56 to 63.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1640 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1640 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.76e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.76e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.62 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.39e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.39e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

35.5 (2)

35.5

7.56 to 63.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.56

Not Available

Available

OPERA

63.5

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-(acetyloxy)ethyl ester
2-(Acetyloxy)ethyl 2-chloro-5-({[(propan-2-yl)oxy]carbonothioyl}amino)benzoate
Benzoic acid, 2-chloro-5-[[(1-methylethoxy)thioxomethyl]amino]-, 2-(acetyloxy)ethyl ester
135813-16-0 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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