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2-Benzoyl-N-(2-hydroxyethyl)-N-methylbenzamide
24833-47-4 | DTXSID60179544

Searched by CAS-RN: Found 1 result for '24833-47-4'.

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Intrinsic Properties

Molecular Formula: C17H17NO3

Average Mass: 283.327 g/mol

Monoisotopic Mass: 283.120843 g/mol

Structural Identifiers

IUPAC Name: 2-Benzoyl-N-(2-hydroxyethyl)-N-methylbenzamide

SMILES: CN(CCO)C(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1

InChI String: InChI=1S/C17H17NO3/c1-18(11-12-19)17(21)15-10-6-5-9-14(15)16(20)13-7-3-2-4-8-13/h2-10,19H,11-12H2,1H3

InChIKey: YQOHPRYMRZWLTA-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/DTXSID60179544 (accessed July 23, 2018), 2-Benzoyl-N-(2-hydroxyethyl)-N-methylbenzamide

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

-

1.23 (5)

-

1.36

-

2.19e-01 to 2.31

-

Water Solubility

-

2.99e-02 (4)

-

4.65e-03

-

4.78e-05 to 1.10e-01

mol/L

Density

-

1.26 (1)

- - - -

g/cm^3

Flash Point

-

252 (2)

-

252

-

232 to 272

°C

Melting Point

-

135 (4)

-

136

-

90.0 to 179

°C

Boiling Point

-

425 (5)

-

436

-

337 to 525

°C

Vapor Pressure

-

2.49e-08 (4)

-

6.79e-09

-

7.21e-12 to 8.59e-08

mmHg

LogKoa: Octanol-Air

-

10.8 (1)

- - - - -

Henry's Law

-

4.71e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.23 (5)

1.36

2.19e-01 to 2.31

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.91

Not Available

Not Available

NICEATM

1.36

Not Available

Available

ACD/Labs Consensus

1.37

Not Available

Not Available

ACD/Labs

2.19e-01

Not Available

Not Available

OPERA

2.31

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.99e-02 (4)

4.65e-03

4.78e-05 to 1.10e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.06e-03 mol/L

Not Available

Not Available

NICEATM

1.10e-01 mol/L

Not Available

Available

OPERA

4.78e-05 mol/L

OPERA Model Report

Available

TEST

2.28e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.26 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

252 (2)

252

232 to 272

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

272 °C

Not Available

Not Available

TEST

232 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

135 (4)

136

90.0 to 179

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

179 °C

Not Available

Not Available

NICEATM

90.0 °C

Not Available

Available

OPERA

160 °C

OPERA Model Report

Available

TEST

111 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

425 (5)

436

337 to 525

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

451 °C

Not Available

Not Available

NICEATM

337 °C

Not Available

Available

ACD/Labs

525 °C

Not Available

Not Available

OPERA

376 °C

OPERA Model Report

Available

TEST

436 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.49e-08 (4)

6.79e-09

7.21e-12 to 8.59e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.59e-08 mmHg

Not Available

Available

ACD/Labs

7.21e-12 mmHg

Not Available

Not Available

OPERA

2.76e-09 mmHg

OPERA Model Report

Available

TEST

1.08e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.8

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.71e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.71e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

314 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.35e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.3 (3)

-

11.2

-

8.72e-01 to 18.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

314 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

314 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.35e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.35e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.3 (3)

11.2

8.72e-01 to 18.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.72e-01

Not Available

Available

OPERA

18.7

OPERA Model Report

Available

TEST

11.2

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Benzoyl-N-(2-hydroxyethyl)-N-methylbenzamide
Benzamide, 2-benzoyl-N-(2-hydroxyethyl)-N-methyl-
24833-47-4 Active CAS-RN
EINECS 246-490-1
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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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