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Acea 1011
153504-72-4 | DTXSID00165345

Searched by CAS-RN: Found 1 result for '153504-72-4'.

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Intrinsic Properties

Molecular Formula: C9H4ClF3N2O2

Average Mass: 264.59 g/mol

Monoisotopic Mass: 263.991340 g/mol

Structural Identifiers

IUPAC Name: 5-Chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione

SMILES: FC(F)(F)C1=CC2=C(NC(=O)C(=O)N2)C(Cl)=C1

InChI String: InChI=1S/C9H4ClF3N2O2/c10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5/h1-2H,(H,14,16)(H,15,17)

InChIKey: JDCKMCIQUXTYQI-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/DTXSID00165345 (accessed May 21, 2018), Acea 1011

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

-

1.78 (5)

-

1.86

-

1.36 to 2.25

-

Water Solubility

-

1.50e-03 (4)

-

9.14e-04

-

1.01e-04 to 4.07e-03

mol/L

Density

-

1.62 (2)

-

1.62

-

1.59 to 1.66

g/cm^3

Flash Point

-

195 (1)

- - - -

°C

Melting Point

-

191 (4)

-

187

-

178 to 212

°C

Boiling Point

-

344 (4)

-

329

-

273 to 447

°C

Surface Tension

-

39.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.12e-09 (3)

-

6.48e-09

-

4.45e-09 to 7.44e-09

mmHg

LogKoa: Octanol-Air

-

8.40 (1)

- - - - -

Henry's Law

-

1.87e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

50.6 (1)

- - - -

cm^3

Molar Volume

-

167 (1)

- - - -

cm^3

Polarizability

-

20.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.78 (5)

1.86

1.36 to 2.25

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.92

Not Available

Not Available

NICEATM

1.36

Not Available

Available

ACD/Labs Consensus

1.51

Not Available

Not Available

ACD/Labs

2.25

Not Available

Not Available

OPERA

1.86

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.50e-03 (4)

9.14e-04

1.01e-04 to 4.07e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.70e-03 mol/L

Not Available

Not Available

NICEATM

4.07e-03 mol/L

Not Available

Available

OPERA

1.26e-04 mol/L

OPERA Model Report

Available

TEST

1.01e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.62 (2)

1.62

1.59 to 1.66

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59 g/cm^3

Not Available

Not Available

TEST

1.66 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

195 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

195 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

191 (4)

187

178 to 212

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

188 °C

Not Available

Not Available

NICEATM

212 °C

Not Available

Available

TEST

178 °C

TEST Report

Not Available

OPERA

187 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

344 (4)

329

273 to 447

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

447 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

TEST

349 °C

TEST Report

Not Available

OPERA

273 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.12e-09 (3)

6.48e-09

4.45e-09 to 7.44e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.44e-09 mmHg

Not Available

Available

TEST

4.45e-09 mmHg

TEST Report

Not Available

OPERA

6.48e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.87e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.87e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

50.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

167 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

167 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2840 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.58e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.90e-02 (1)

- - - -

days

Bioconcentration Factor

-

12.7 (3)

-

4.76

-

2.25e-01 to 33.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2840 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2840 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.58e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.58e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.90e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.90e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

12.7 (3)

4.76

2.25e-01 to 33.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.25e-01

Not Available

Available

TEST

4.76

TEST Report

Not Available

OPERA

33.2

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acea 1011
5-Chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
2,3-Quinoxalinedione, 5-chloro-1,4-dihydro-7-(trifluoromethyl)-
153504-72-4 Active CAS-RN
5-Chloro-1,4-dihydro-7-(trifluoromethyl)-2,3-quinoxalinedione
5-Chloro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
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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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