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LGD-2226
328947-93-9 | DTXSID10186546

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID10186546'.

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Intrinsic Properties

Molecular Formula: C14H9F9N2O

Average Mass: 392.225 g/mol

Monoisotopic Mass: 392.057116 g/mol

Structural Identifiers

IUPAC Name: 6-[Bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one

SMILES: FC(F)(F)CN(CC(F)(F)F)C1=CC2=C(NC(=O)C=C2C(F)(F)F)C=C1

InChI String: InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)

InChIKey: ULBPQWIGZUGPHU-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/DTXSID10186546 (accessed July 16, 2018), LGD-2226

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

-

4.17 (5)

-

3.96

-

3.81 to 4.92

-

Water Solubility

-

4.62e-05 (4)

-

9.48e-06

-

1.95e-06 to 1.64e-04

mol/L

Density

-

1.67 (1)

- - - -

g/cm^3

Flash Point

-

193 (2)

-

193

-

174 to 211

°C

Melting Point

-

149 (4)

-

159

-

107 to 172

°C

Boiling Point

-

339 (5)

-

330

-

309 to 377

°C

Vapor Pressure

-

4.71e-06 (4)

-

1.02e-06

-

9.58e-09 to 1.68e-05

mmHg

LogKoa: Octanol-Air

-

8.96 (1)

- - - - -

Henry's Law

-

1.75e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.17 (5)

3.96

3.81 to 4.92

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.27

Not Available

Not Available

NICEATM

3.96

Not Available

Available

ACD/Labs Consensus

3.81

Not Available

Not Available

ACD/Labs

3.87

Not Available

Not Available

OPERA

4.92

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.62e-05 (4)

9.48e-06

1.95e-06 to 1.64e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.95e-06 mol/L

Not Available

Not Available

NICEATM

1.54e-05 mol/L

Not Available

Available

OPERA

1.64e-04 mol/L

OPERA Model Report

Available

TEST

3.52e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.67 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

193 (2)

193

174 to 211

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

174 °C

Not Available

Not Available

TEST

211 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

149 (4)

159

107 to 172

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

153 °C

Not Available

Not Available

NICEATM

172 °C

Not Available

Available

OPERA

164 °C

OPERA Model Report

Available

TEST

107 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

339 (5)

330

309 to 377

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

377 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

ACD/Labs

364 °C

Not Available

Not Available

OPERA

314 °C

OPERA Model Report

Available

TEST

330 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.71e-06 (4)

1.02e-06

9.58e-09 to 1.68e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.64e-06 mmHg

Not Available

Available

ACD/Labs

1.68e-05 mmHg

Not Available

Not Available

OPERA

9.58e-09 mmHg

OPERA Model Report

Available

TEST

4.09e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.96 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.96

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.75e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

989 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.82e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.89 (1)

- - - -

days

Bioconcentration Factor

-

1430 (3)

-

170

-

6.09 to 4110

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

989 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

989 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.82e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.82e-11 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

2.89 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.89 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1430 (3)

170

6.09 to 4110

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4110

Not Available

Available

OPERA

6.09

OPERA Model Report

Available

TEST

170

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
LGD-2226
6-[Bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one
2(1H)-Quinolinone, 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-
328947-93-9 Active CAS-RN
UNII-RI376RM5MT FDA Registry Number
6-(Bis-(2,2,2-trifluoroethyl)amino)-4-trifluoromethyl-1H-quinolin-2-one
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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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