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Benzenecarbothioamide, N-(3,4-dichlorophenyl)-4-methoxy-
127351-03-5 | DTXSID30155491

Searched by CAS-RN: Found 1 result for '127351-03-5'.

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Intrinsic Properties

Molecular Formula: C14H11Cl2NOS

Average Mass: 312.21 g/mol

Monoisotopic Mass: 310.993841 g/mol

Structural Identifiers

IUPAC Name: N-(3,4-Dichlorophenyl)-4-methoxybenzene-1-carbothioamide

SMILES: COC1=CC=C(C=C1)C(=S)NC1=CC(Cl)=C(Cl)C=C1

InChI String: InChI=1S/C14H11Cl2NOS/c1-18-11-5-2-9(3-6-11)14(19)17-10-4-7-12(15)13(16)8-10/h2-8H,1H3,(H,17,19)

InChIKey: GLQJGJJWDQTNEP-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/DTXSID30155491 (accessed July 19, 2018), Benzenecarbothioamide, N-(3,4-dichlorophenyl)-4-methoxy-

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

-

4.56 (5)

-

4.45

-

4.00 to 5.09

-

Water Solubility

-

9.08e-06 (3)

-

8.95e-06

-

6.96e-06 to 1.13e-05

mol/L

Density

-

1.48 (2)

-

1.48

-

1.39 to 1.56

g/cm^3

Flash Point

-

213 (2)

-

213

-

206 to 219

°C

Melting Point

-

148 (4)

-

155

-

122 to 161

°C

Boiling Point

-

395 (4)

-

411

-

337 to 421

°C

Surface Tension

-

57.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.85e-07 (3)

-

1.46e-07

-

4.89e-08 to 3.60e-07

mmHg

LogKoa: Octanol-Air

-

11.1 (1)

- - - - -

Henry's Law

-

7.36e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.68 (1)

- - - - -

Molar Refractivity

-

84.6 (1)

- - - -

cm^3

Molar Volume

-

224 (1)

- - - -

cm^3

Polarizability

-

33.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.56 (5)

4.45

4.00 to 5.09

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.31

Not Available

Not Available

NICEATM

4.00

Not Available

Available

ACD/Labs Consensus

4.97

Not Available

Not Available

ACD/Labs

5.09

Not Available

Not Available

OPERA

4.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.08e-06 (3)

8.95e-06

6.96e-06 to 1.13e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.96e-06 mol/L

Not Available

Not Available

NICEATM

8.95e-06 mol/L

Not Available

Available

OPERA

1.13e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.48 (2)

1.48

1.39 to 1.56

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.39 g/cm^3

Not Available

Not Available

TEST

1.56 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

213 (2)

213

206 to 219

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

206 °C

Not Available

Not Available

TEST

219 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

148 (4)

155

122 to 161

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

154 °C

Not Available

Not Available

NICEATM

161 °C

Not Available

Available

OPERA

122 °C

OPERA Model Report

Available

TEST

156 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

395 (4)

411

337 to 421

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

404 °C

Not Available

Not Available

NICEATM

337 °C

Not Available

Available

ACD/Labs

417 °C

Not Available

Not Available

OPERA

421 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.85e-07 (3)

1.46e-07

4.89e-08 to 3.60e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.89e-08 mmHg

Not Available

Available

ACD/Labs

3.60e-07 mmHg

Not Available

Not Available

OPERA

1.46e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.1

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.36e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.36e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

84.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

224 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

224 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

22800 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.65e-01 (1)

- - - -

days

Bioconcentration Factor

-

13400 (2)

-

13400

-

523 to 26300

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

22800 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

22800 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.65e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.65e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

13400 (2)

13400

523 to 26300

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

26300

Not Available

Available

OPERA

523

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenecarbothioamide, N-(3,4-dichlorophenyl)-4-methoxy-
N-(3,4-Dichlorophenyl)-4-methoxybenzene-1-carbothioamide
127351-03-5 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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