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Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N-methyl-2-(2-pyrimidinylthio)-
128433-37-4 | DTXSID90155896

Searched by CAS-RN: Found 1 result for '128433-37-4'.

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Intrinsic Properties

Molecular Formula: C20H15Cl2N3O2S

Average Mass: 432.32 g/mol

Monoisotopic Mass: 431.026203 g/mol

Structural Identifiers

IUPAC Name: N-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-[(pyrimidin-2-yl)sulfanyl]acetamide

SMILES: CN(C(=O)CSC1=NC=CC=N1)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl

InChI String: InChI=1S/C20H15Cl2N3O2S/c1-25(18(26)12-28-20-23-9-4-10-24-20)17-8-7-13(21)11-15(17)19(27)14-5-2-3-6-16(14)22/h2-11H,12H2,1H3

InChIKey: QDRNJVCRNGFJPX-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/DTXSID90155896 (accessed May 25, 2018), Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N-methyl-2-(2-pyrimidinylthio)-

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)

-

3.94

-

2.16 to 4.94

-

Water Solubility

-

1.29e-05 (4)

-

7.95e-06

-

2.68e-07 to 3.53e-05

mol/L

Density

-

1.46 (2)

-

1.46

-

1.45 to 1.46

g/cm^3

Flash Point

-

324 (2)

-

324

-

306 to 341

°C

Melting Point

-

178 (4)

-

174

-

121 to 241

°C

Boiling Point

-

489 (5)

-

511

-

334 to 641

°C

Surface Tension

-

72.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.92e-10 (4)

-

2.85e-10

-

2.50e-16 to 1.40e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

4.36e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.68 (1)

- - - - -

Molar Refractivity

-

112 (1)

- - - -

cm^3

Molar Volume

-

297 (1)

- - - -

cm^3

Polarizability

-

44.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.58 (5)

3.94

2.16 to 4.94

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.94

Not Available

Not Available

NICEATM

2.16

Not Available

Available

ACD/Labs Consensus

3.94

Not Available

Not Available

ACD/Labs

3.98

Not Available

Not Available

OPERA

2.90

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.29e-05 (4)

7.95e-06

2.68e-07 to 3.53e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.68e-07 mol/L

Not Available

Not Available

NICEATM

3.53e-05 mol/L

Not Available

Available

OPERA

1.36e-05 mol/L

OPERA Model Report

Available

TEST

2.25e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.46 (2)

1.46

1.45 to 1.46

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46 g/cm^3

Not Available

Not Available

TEST

1.45 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

324 (2)

324

306 to 341

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

341 °C

Not Available

Not Available

TEST

306 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

178 (4)

174

121 to 241

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

241 °C

Not Available

Not Available

NICEATM

178 °C

Not Available

Available

OPERA

121 °C

OPERA Model Report

Available

TEST

170 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

489 (5)

511

334 to 641

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

561 °C

Not Available

Not Available

NICEATM

334 °C

Not Available

Available

ACD/Labs

641 °C

Not Available

Not Available

OPERA

399 °C

OPERA Model Report

Available

TEST

511 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

72.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

72.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.92e-10 (4)

2.85e-10

2.50e-16 to 1.40e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.40e-09 mmHg

Not Available

Available

ACD/Labs

2.50e-16 mmHg

Not Available

Not Available

OPERA

4.56e-10 mmHg

OPERA Model Report

Available

TEST

1.14e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.36e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.36e-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

112 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

297 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

297 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

44.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1720 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.77e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.93 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.56 (1)

- - - -

days

Bioconcentration Factor

-

97.0 (3)

-

83.6

-

81.1 to 126

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1720 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1720 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.77e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.77e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.93 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.93 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.56 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

97.0 (3)

83.6

81.1 to 126

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

126

Not Available

Available

TEST

81.1

TEST Report

Not Available

OPERA

83.6

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N-methyl-2-(2-pyrimidinylthio)-
N-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-[(pyrimidin-2-yl)sulfanyl]acetamide
Acetamide, N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-pyrimidinylthio)-
128433-37-4 Active CAS-RN
N-(4-Chloro-2-(2-chlorobenzoyl)phenyl)-N-methyl-2-(2-pyrimidinylthio)acetamide
N-Methyl-2'-orthochlorobenzoyl-4'-chloro-2-(2-pyrimidinyl)thioacetanilide
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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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