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Acetamide, 2-amino-N-(2-benzoyl-4-chlorophenyl)-
5504-71-2 | DTXSID50203589

Searched by CAS-RN: Found 1 result for '5504-71-2'.

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Intrinsic Properties

Molecular Formula: C15H13ClN2O2

Average Mass: 288.73 g/mol

Monoisotopic Mass: 288.066555 g/mol

Structural Identifiers

IUPAC Name: N-(2-Benzoyl-4-chlorophenyl)glycinamide

SMILES: NCC(=O)NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1

InChI String: InChI=1S/C15H13ClN2O2/c16-11-6-7-13(18-14(19)9-17)12(8-11)15(20)10-4-2-1-3-5-10/h1-8H,9,17H2,(H,18,19)

InChIKey: GIBRATRQHFFRHE-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/DTXSID50203589 (accessed July 21, 2018), Acetamide, 2-amino-N-(2-benzoyl-4-chlorophenyl)-

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

-

2.40 (5)

-

2.59

-

1.67 to 2.90

-

Water Solubility

-

1.55e-04 (4)

-

1.56e-04

-

2.86e-06 to 3.06e-04

mol/L

Density

-

1.34 (1)

- - - -

g/cm^3

Flash Point

-

264 (2)

-

264

-

244 to 284

°C

Melting Point

-

187 (4)

-

186

-

174 to 200

°C

Boiling Point

-

430 (5)

-

438

-

343 to 546

°C

Vapor Pressure

-

9.36e-11 (4)

-

5.79e-11

-

5.83e-12 to 2.53e-10

mmHg

Viscosity

-

85.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.39 (1)

- - - - -

Henry's Law

-

1.68e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.40 (5)

2.59

1.67 to 2.90

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.59

Not Available

Not Available

NICEATM

1.67

Not Available

Available

ACD/Labs Consensus

2.12

Not Available

Not Available

ACD/Labs

2.74

Not Available

Not Available

OPERA

2.90

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.55e-04 (4)

1.56e-04

2.86e-06 to 3.06e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.06e-04 mol/L

Not Available

Not Available

NICEATM

2.87e-04 mol/L

Not Available

Available

OPERA

2.43e-05 mol/L

OPERA Model Report

Available

TEST

2.86e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

264 (2)

264

244 to 284

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

284 °C

Not Available

Not Available

TEST

244 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

187 (4)

186

174 to 200

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

200 °C

Not Available

Not Available

NICEATM

174 °C

Not Available

Available

OPERA

182 °C

OPERA Model Report

Available

TEST

190 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

430 (5)

438

343 to 546

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

474 °C

Not Available

Not Available

NICEATM

348 °C

Not Available

Available

ACD/Labs

546 °C

Not Available

Not Available

OPERA

343 °C

OPERA Model Report

Available

TEST

438 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.36e-11 (4)

5.79e-11

5.83e-12 to 2.53e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.42e-11 mmHg

Not Available

Available

ACD/Labs

5.83e-12 mmHg

Not Available

Not Available

OPERA

2.53e-10 mmHg

OPERA Model Report

Available

TEST

9.16e-11 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

85.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

85.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.39

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.68e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

475 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.78e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.14 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.93e-01 (1)

- - - -

days

Bioconcentration Factor

-

34.4 (3)

-

12.0

-

9.38 to 81.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

475 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

475 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.78e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.14 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.93e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.93e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

34.4 (3)

12.0

9.38 to 81.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.38

Not Available

Available

OPERA

81.9

OPERA Model Report

Available

TEST

12.0

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acetamide, 2-amino-N-(2-benzoyl-4-chlorophenyl)-
N-(2-Benzoyl-4-chlorophenyl)glycinamide
5504-71-2 Active CAS-RN
2-Amino-N-(2-benzoyl-4-chlorophenyl)acetamide
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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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