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Carbamic acid, (3,4-dichlorophenyl)-, 3-((methoxycarbonyl)amino)phenyl ester
13684-68-9 | DTXSID90159975

Searched by CAS-RN: Found 1 result for '13684-68-9'.

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Intrinsic Properties

Molecular Formula: C15H12Cl2N2O4

Average Mass: 355.17 g/mol

Monoisotopic Mass: 354.017412 g/mol

Structural Identifiers

IUPAC Name: 3-[(Methoxycarbonyl)amino]phenyl (3,4-dichlorophenyl)carbamate (non-preferred name)

SMILES: COC(=O)NC1=CC(OC(=O)NC2=CC(Cl)=C(Cl)C=C2)=CC=C1

InChI String: InChI=1S/C15H12Cl2N2O4/c1-22-14(20)18-9-3-2-4-11(7-9)23-15(21)19-10-5-6-12(16)13(17)8-10/h2-8H,1H3,(H,18,20)(H,19,21)

InChIKey: MRIOSJQBMWWYNH-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/DTXSID90159975 (accessed May 21, 2018), Carbamic acid, (3,4-dichlorophenyl)-, 3-((methoxycarbonyl)amino)phenyl 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

-

4.10 (5)

-

4.02

-

3.43 to 4.89

-

Water Solubility

-

2.44e-05 (4)

-

9.81e-06

-

6.04e-06 to 7.18e-05

mol/L

Density

-

1.46 (2)

-

1.46

-

1.43 to 1.49

g/cm^3

Flash Point

-

229 (2)

-

229

-

212 to 246

°C

Melting Point

-

160 (4)

-

156

-

152 to 178

°C

Boiling Point

-

373 (5)

-

398

-

274 to 427

°C

Surface Tension

-

58.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.20e-08 (4)

-

9.20e-10

-

2.89e-10 to 1.66e-07

mmHg

LogKoa: Octanol-Air

-

9.47 (1)

- - - - -

Henry's Law

-

1.73e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

87.9 (1)

- - - -

cm^3

Molar Volume

-

238 (1)

- - - -

cm^3

Polarizability

-

34.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.10 (5)

4.02

3.43 to 4.89

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.02

Not Available

Not Available

NICEATM

3.43

Not Available

Available

ACD/Labs Consensus

4.39

Not Available

Not Available

ACD/Labs

4.89

Not Available

Not Available

OPERA

3.78

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.44e-05 (4)

9.81e-06

6.04e-06 to 7.18e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.04e-06 mol/L

Not Available

Not Available

NICEATM

7.18e-05 mol/L

Not Available

Available

OPERA

7.29e-06 mol/L

OPERA Model Report

Available

TEST

1.23e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.46 (2)

1.46

1.43 to 1.49

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49 g/cm^3

Not Available

Not Available

TEST

1.43 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

229 (2)

229

212 to 246

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

212 °C

Not Available

Not Available

TEST

246 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

160 (4)

156

152 to 178

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

154 °C

Not Available

Not Available

NICEATM

157 °C

Not Available

Available

OPERA

178 °C

OPERA Model Report

Available

TEST

152 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

373 (5)

398

274 to 427

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

422 °C

Not Available

Not Available

NICEATM

342 °C

Not Available

Available

ACD/Labs

427 °C

Not Available

Not Available

OPERA

274 °C

OPERA Model Report

Available

TEST

398 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

58.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.20e-08 (4)

9.20e-10

2.89e-10 to 1.66e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.89e-10 mmHg

Not Available

Available

ACD/Labs

1.66e-07 mmHg

Not Available

Not Available

OPERA

6.29e-10 mmHg

OPERA Model Report

Available

TEST

1.21e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.47

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.73e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

87.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

87.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

238 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

238 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1150 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.37e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.46e-01 (1)

- - - -

days

Bioconcentration Factor

-

182 (3)

-

14.5

-

11.9 to 518

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1150 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1150 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.37e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.46e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.46e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

182 (3)

14.5

11.9 to 518

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

11.9

Not Available

Available

OPERA

518

OPERA Model Report

Available

TEST

14.5

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carbamic acid, (3,4-dichlorophenyl)-, 3-((methoxycarbonyl)amino)phenyl ester
3-[(Methoxycarbonyl)amino]phenyl (3,4-dichlorophenyl)carbamate (non-preferred name)
13684-68-9 Active CAS-RN
Carbanilic acid, 3,4-dichloro-, ester with methyl m-hydroxycarbanilate
3-((Methoxycarbonyl)amino)phenyl (3,4-dichlorophenyl)carbamate
Methyl N-(3-(N'-(3',4'-dichlorophenyl)carbamoyloxy)phenyl)carbamate
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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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