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Acetamide, N-phenyl-N-propyl- (9CI)
2437-98-1 | DTXSID30179117

Searched by CAS-RN: Found 1 result for '2437-98-1'.

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Intrinsic Properties

Molecular Formula: C11H15NO

Average Mass: 177.247 g/mol

Monoisotopic Mass: 177.115364 g/mol

Structural Identifiers

IUPAC Name: N-Phenyl-N-propylacetamide

SMILES: CCCN(C(C)=O)C1=CC=CC=C1

InChI String: InChI=1S/C11H15NO/c1-3-9-12(10(2)13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3

InChIKey: PREAZHGTUOIWRL-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/DTXSID30179117 (accessed May 21, 2018), Acetamide, N-phenyl-N-propyl- (9CI)

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

-

2.00 (5)

-

1.91

-

1.43 to 2.80

-

Water Solubility

-

2.22e-02 (4)

-

2.17e-02

-

7.50e-03 to 3.78e-02

mol/L

Density

-

1.02 (1)

- - - -

g/cm^3

Flash Point

-

118 (2)

-

118

-

109 to 126

°C

Melting Point

49.0 (2)

48.4 (4)

49.0

44.8

49.0

34.3 to 69.5

°C

Boiling Point

268 (1)

276 (5)

-

277

268

263 to 293

°C

Thermal Conductivity

-

149 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.36e-03 (4)

-

1.23e-03

-

7.01e-04 to 1.03e-02

mmHg

Viscosity

-

7.60 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.25 (1)

- - - - -

Henry's Law

-

4.59e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.00 (5)

1.91

1.43 to 2.80

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.91

Not Available

Not Available

NICEATM

1.43

Not Available

Available

ACD/Labs Consensus

1.75

Not Available

Not Available

ACD/Labs

2.13

Not Available

Not Available

OPERA

2.80

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.22e-02 (4)

2.17e-02

7.50e-03 to 3.78e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.50e-03 mol/L

Not Available

Not Available

NICEATM

3.78e-02 mol/L

Not Available

Available

OPERA

2.94e-02 mol/L

OPERA Model Report

Available

TEST

1.40e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.02 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

118 (2)

118

109 to 126

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

109 °C

Not Available

Not Available

TEST

126 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

49.0 (2)

49.0

49.0

Predicted

48.4 (4)

44.8

34.3 to 69.5

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

49.0 °C

PhysPropNCCT

49.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

69.5 °C

Not Available

Not Available

NICEATM

34.3 °C

Not Available

Available

OPERA

52.0 °C

OPERA Model Report

Available

TEST

37.7 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

268 (1)

-

268

Predicted

276 (5)

277

263 to 293

Experimental

Source

Result

PhysPropNCCT

268 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

293 °C

Not Available

Not Available

NICEATM

267 °C

Not Available

Available

ACD/Labs

263 °C

Not Available

Not Available

OPERA

277 °C

OPERA Model Report

Available

TEST

280 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

149 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

149 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.36e-03 (4)

1.23e-03

7.01e-04 to 1.03e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.68e-04 mmHg

Not Available

Available

ACD/Labs

1.03e-02 mmHg

Not Available

Not Available

OPERA

1.59e-03 mmHg

OPERA Model Report

Available

TEST

7.01e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.60 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.25

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.59e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.59e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

181 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.53e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.21e-01 (1)

- - - -

days

Bioconcentration Factor

-

6.45 (3)

-

8.68

-

1.38 to 9.27

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

181 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

181 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.53e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-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

1.21e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.21e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.45 (3)

8.68

1.38 to 9.27

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.38

Not Available

Available

OPERA

8.68

OPERA Model Report

Available

TEST

9.27

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acetamide, N-phenyl-N-propyl- (9CI)
N-Phenyl-N-propylacetamide
Acetamide, N-phenyl-N-propyl-
2437-98-1 Active CAS-RN
BRN 2937367
NSC 4700
N-Phenyl-N-propylacetamide
N-Propylacetanilide
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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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