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Benzoic acid, 2-[(2-phenylethylidene)amino]-, methyl ester
67785-76-6 | DTXSID4070586

Searched by Approved Name: Found 1 result for 'Benzoic acid, 2-[(2-phenylethylidene)amino]-, methyl ester'.

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Intrinsic Properties

Molecular Formula: C16H15NO2

Average Mass: 253.301 g/mol

Monoisotopic Mass: 253.110279 g/mol

Structural Identifiers

IUPAC Name: Methyl 2-[(2-phenylethylidene)amino]benzoate

SMILES: COC(=O)C1=C(C=CC=C1)N=CCC1=CC=CC=C1

InChI String: InChI=1S/C16H15NO2/c1-19-16(18)14-9-5-6-10-15(14)17-12-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3

InChIKey: UTUBQSIVMXUACR-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/DTXSID4070586 (accessed April 24, 2018), Benzoic acid, 2-[(2-phenylethylidene)amino]-, methyl ester

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.44 (5)

-

3.53

-

2.55 to 4.48

-

Water Solubility

-

5.85e-05 (4)

-

7.11e-05

-

4.64e-06 to 8.70e-05

mol/L

Density

-

1.13 (2)

-

1.13

-

1.05 to 1.20

g/cm^3

Flash Point

-

183 (2)

-

183

-

180 to 186

°C

Melting Point

-

74.5 (4)

-

89.2

-

1.08 to 118

°C

Boiling Point

-

354 (5)

-

357

-

293 to 416

°C

Surface Tension

-

38.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.87e-05 (4)

-

9.55e-06

-

4.10e-07 to 1.75e-04

mmHg

LogKoa: Octanol-Air

-

8.41 (1)

- - - - -

Henry's Law

-

1.74e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

76.3 (1)

- - - -

cm^3

Molar Volume

-

241 (1)

- - - -

cm^3

Polarizability

-

30.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.44 (5)

3.53

2.55 to 4.48

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.53

Not Available

Not Available

NICEATM

2.55

Not Available

Available

ACD/Labs Consensus

3.86

Not Available

Not Available

ACD/Labs

4.48

Not Available

Not Available

OPERA

2.79

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.85e-05 (4)

7.11e-05

4.64e-06 to 8.70e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.70e-05 mol/L

Not Available

Not Available

NICEATM

4.64e-06 mol/L

Not Available

Available

OPERA

7.12e-05 mol/L

OPERA Model Report

Available

TEST

7.11e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.13 (2)

1.13

1.05 to 1.20

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.05 g/cm^3

Not Available

Not Available

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

183 (2)

183

180 to 186

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

186 °C

Not Available

Not Available

TEST

180 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

74.5 (4)

89.2

1.08 to 118

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

99.3 °C

Not Available

Not Available

NICEATM

1.08 °C

Not Available

Available

OPERA

118 °C

OPERA Model Report

Available

TEST

79.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

354 (5)

357

293 to 416

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

360 °C

Not Available

Not Available

NICEATM

293 °C

Not Available

Available

ACD/Labs

416 °C

Not Available

Not Available

OPERA

345 °C

OPERA Model Report

Available

TEST

357 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.87e-05 (4)

9.55e-06

4.10e-07 to 1.75e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.75e-04 mmHg

Not Available

Available

ACD/Labs

4.10e-07 mmHg

Not Available

Not Available

OPERA

1.04e-05 mmHg

OPERA Model Report

Available

TEST

8.67e-06 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.74e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

76.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

241 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

241 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

253 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.69e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.97e-01 (1)

- - - -

days

Bioconcentration Factor

-

426 (2)

-

426

-

38.0 to 813

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

253 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

253 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.69e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.69e-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

5.97e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.97e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

426 (2)

426

38.0 to 813

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

813

Not Available

Available

OPERA

38.0

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzoic acid, 2-[(2-phenylethylidene)amino]-, methyl ester
Methyl 2-[(2-phenylethylidene)amino]benzoate
67785-76-6 Active CAS-RN
EINECS 267-070-4
Methyl N-(2-phenylethylidene) anthranilate
Phenyl acetaldehyde / methylanthranilate
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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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