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Benzenepropanoic acid, 5-chloro-2-(methyl(3-(trifluoromethyl)benzoyl)amino)-
72503-07-2 | DTXSID00222821

Searched by CAS-RN: Found 1 result for '72503-07-2'.

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Intrinsic Properties

Molecular Formula: C18H15ClF3NO3

Average Mass: 385.77 g/mol

Monoisotopic Mass: 385.069256 g/mol

Structural Identifiers

IUPAC Name: 3-(5-Chloro-2-{methyl[3-(trifluoromethyl)benzoyl]amino}phenyl)propanoic acid

SMILES: CN(C(=O)C1=CC(=CC=C1)C(F)(F)F)C1=C(CCC(O)=O)C=C(Cl)C=C1

InChI String: InChI=1S/C18H15ClF3NO3/c1-23(15-7-6-14(19)10-11(15)5-8-16(24)25)17(26)12-3-2-4-13(9-12)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3,(H,24,25)

InChIKey: MLSFIVDUCHVLDL-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/DTXSID00222821 (accessed July 21, 2018), Benzenepropanoic acid, 5-chloro-2-(methyl(3-(trifluoromethyl)benzoyl)amino)-

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

-

3.86 (5)

-

3.87

-

2.97 to 4.43

-

Water Solubility

-

1.23e-05 (4)

-

5.43e-06

-

1.61e-06 to 3.66e-05

mol/L

Density

-

1.42 (2)

-

1.42

-

1.40 to 1.45

g/cm^3

Flash Point

-

279 (2)

-

279

-

266 to 292

°C

Melting Point

-

154 (4)

-

143

-

127 to 202

°C

Boiling Point

-

417 (5)

-

438

-

325 to 517

°C

Surface Tension

-

46.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.08e-08 (4)

-

2.64e-08

-

1.71e-11 to 7.03e-08

mmHg

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

2.23e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

91.2 (1)

- - - -

cm^3

Molar Volume

-

276 (1)

- - - -

cm^3

Polarizability

-

36.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.86 (5)

3.87

2.97 to 4.43

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.43

Not Available

Not Available

NICEATM

2.97

Not Available

Available

ACD/Labs Consensus

3.74

Not Available

Not Available

ACD/Labs

3.87

Not Available

Not Available

OPERA

4.31

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.23e-05 (4)

5.43e-06

1.61e-06 to 3.66e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.61e-06 mol/L

Not Available

Not Available

NICEATM

4.07e-06 mol/L

Not Available

Available

OPERA

3.66e-05 mol/L

OPERA Model Report

Available

TEST

6.79e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.42 (2)

1.42

1.40 to 1.45

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.40 g/cm^3

Not Available

Not Available

TEST

1.45 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

279 (2)

279

266 to 292

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

266 °C

Not Available

Not Available

TEST

292 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

154 (4)

143

127 to 202

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

202 °C

Not Available

Not Available

NICEATM

127 °C

Not Available

Available

OPERA

151 °C

OPERA Model Report

Available

TEST

135 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

417 (5)

438

325 to 517

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

477 °C

Not Available

Not Available

NICEATM

325 °C

Not Available

Available

ACD/Labs

517 °C

Not Available

Not Available

OPERA

329 °C

OPERA Model Report

Available

TEST

438 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.08e-08 (4)

2.64e-08

1.71e-11 to 7.03e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.03e-08 mmHg

Not Available

Available

ACD/Labs

1.71e-11 mmHg

Not Available

Not Available

OPERA

6.50e-10 mmHg

OPERA Model Report

Available

TEST

5.21e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.23e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.23e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

91.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

276 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

276 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.38e-01 (1)

- - - -

days

Bioconcentration Factor

-

41.0 (3)

-

20.1

-

9.92 to 92.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-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

4.38e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.38e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

41.0 (3)

20.1

9.92 to 92.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

92.9

Not Available

Available

OPERA

9.92

OPERA Model Report

Available

TEST

20.1

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenepropanoic acid, 5-chloro-2-(methyl(3-(trifluoromethyl)benzoyl)amino)-
3-(5-Chloro-2-{methyl[3-(trifluoromethyl)benzoyl]amino}phenyl)propanoic acid
Benzenepropanoic acid, 5-chloro-2-[methyl[3-(trifluoromethyl)benzoyl]amino]-
72503-07-2 Active CAS-RN
5-Chloro-2-(methyl(3-(trifluoromethyl)benzoyl)amino)benzenepropanoic acid
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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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