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Benzeneacetic acid, 2-(5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl)hydrazide
75131-31-6 | DTXSID00226102

Searched by CAS-RN: Found 1 result for '75131-31-6'.

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Intrinsic Properties

Molecular Formula: C21H15ClF3N3O4

Average Mass: 465.81 g/mol

Monoisotopic Mass: 465.070318 g/mol

Structural Identifiers

IUPAC Name: N'-{5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl}-2-phenylacetohydrazide

SMILES: [O-][N+](=O)C1=C(NNC(=O)CC2=CC=CC=C2)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1

InChI String: InChI=1S/C21H15ClF3N3O4/c22-16-11-14(21(23,24)25)6-9-19(16)32-15-7-8-18(28(30)31)17(12-15)26-27-20(29)10-13-4-2-1-3-5-13/h1-9,11-12,26H,10H2,(H,27,29)

InChIKey: YWYFOTIYOAVLLN-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/DTXSID00226102 (accessed July 23, 2018), Benzeneacetic acid, 2-(5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl)hydrazide

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

-

5.13 (5)

-

5.50

-

3.95 to 5.99

-

Water Solubility

-

8.47e-08 (4)

-

7.06e-08

-

2.82e-08 to 1.69e-07

mol/L

Density

-

1.50 (2)

-

1.50

-

1.46 to 1.54

g/cm^3

Flash Point

-

273 (2)

-

273

-

257 to 288

°C

Melting Point

-

194 (4)

-

183

-

157 to 253

°C

Boiling Point

-

451 (5)

-

488

-

318 to 586

°C

Surface Tension

-

50.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.28e-10 (4)

-

2.45e-10

-

7.41e-11 to 3.46e-10

mmHg

LogKoa: Octanol-Air

-

9.54 (1)

- - - - -

Henry's Law

-

1.53e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

111 (1)

- - - -

cm^3

Molar Volume

-

320 (1)

- - - -

cm^3

Polarizability

-

44.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.13 (5)

5.50

3.95 to 5.99

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.66

Not Available

Not Available

NICEATM

3.95

Not Available

Available

ACD/Labs Consensus

5.50

Not Available

Not Available

ACD/Labs

5.99

Not Available

Not Available

OPERA

4.57

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.47e-08 (4)

7.06e-08

2.82e-08 to 1.69e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.70e-08 mol/L

Not Available

Not Available

NICEATM

1.69e-07 mol/L

Not Available

Available

OPERA

2.82e-08 mol/L

OPERA Model Report

Available

TEST

1.04e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.50 (2)

1.50

1.46 to 1.54

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46 g/cm^3

Not Available

Not Available

TEST

1.54 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

273 (2)

273

257 to 288

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

257 °C

Not Available

Not Available

TEST

288 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

194 (4)

183

157 to 253

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

253 °C

Not Available

Not Available

NICEATM

157 °C

Not Available

Available

OPERA

199 °C

OPERA Model Report

Available

TEST

168 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

451 (5)

488

318 to 586

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

586 °C

Not Available

Not Available

NICEATM

318 °C

Not Available

Available

ACD/Labs

501 °C

Not Available

Not Available

OPERA

364 °C

OPERA Model Report

Available

TEST

488 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.28e-10 (4)

2.45e-10

7.41e-11 to 3.46e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.28e-10 mmHg

Not Available

Available

ACD/Labs

3.46e-10 mmHg

Not Available

Not Available

OPERA

2.62e-10 mmHg

OPERA Model Report

Available

TEST

7.41e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.54

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.53e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

111 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

111 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

320 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

320 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

44.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

78900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.04e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.65 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.09e-01 (1)

- - - -

days

Bioconcentration Factor

-

251 (3)

-

172

-

46.7 to 533

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

78900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

78900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.04e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.04e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.65 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.09e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.09e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

251 (3)

172

46.7 to 533

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

533

Not Available

Available

OPERA

172

OPERA Model Report

Available

TEST

46.7

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzeneacetic acid, 2-(5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl)hydrazide
N'-{5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl}-2-phenylacetohydrazide
Benzeneacetic acid, 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]hydrazide
75131-31-6 Active CAS-RN
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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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