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Quinoline, 6-fluoro-5-nitro-, 1-oxide
236093-02-0 | DTXSID30178266

Searched by CAS-RN: Found 1 result for '236093-02-0'.

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Intrinsic Properties

Molecular Formula: C9H5FN2O3

Average Mass: 208.148 g/mol

Monoisotopic Mass: 208.028420 g/mol

Structural Identifiers

IUPAC Name: 6-Fluoro-5-nitro-1-oxo-1lambda5-quinoline

SMILES: [O-][N+](=O)C1=C(F)C=CC2=C1C=CC=[N+]2[O-]

InChI String: InChI=1S/C9H5FN2O3/c10-7-3-4-8-6(9(7)12(14)15)2-1-5-11(8)13/h1-5H

InChIKey: WPTFJMGSBDEVBO-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/DTXSID30178266 (accessed May 21, 2018), Quinoline, 6-fluoro-5-nitro-, 1-oxide

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

-

5.12e-01 (5)

-

0.42

-

7.64e-02 to 1.34

-

Water Solubility

-

1.26e-02 (4)

-

6.80e-03

-

2.92e-03 to 3.40e-02

mol/L

Density

-

1.44 (1)

- - - -

g/cm^3

Flash Point

-

185 (2)

-

185

-

172 to 198

°C

Melting Point

-

157 (4)

-

152

-

145 to 179

°C

Boiling Point

-

347 (4)

-

341

-

301 to 403

°C

Vapor Pressure

-

3.66e-06 (3)

-

2.80e-06

-

2.39e-06 to 5.80e-06

mmHg

LogKoa: Octanol-Air

-

6.56 (1)

- - - - -

Henry's Law

-

2.42e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.12e-01 (5)

0.42

7.64e-02 to 1.34

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.42

Not Available

Not Available

NICEATM

7.64e-02

Not Available

Available

ACD/Labs Consensus

4.89e-01

Not Available

Not Available

ACD/Labs

2.37e-01

Not Available

Not Available

OPERA

1.34

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.26e-02 (4)

6.80e-03

2.92e-03 to 3.40e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.40e-02 mol/L

Not Available

Not Available

NICEATM

2.92e-03 mol/L

Not Available

Available

OPERA

9.63e-03 mol/L

OPERA Model Report

Available

TEST

3.97e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.44 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

185 (2)

185

172 to 198

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

198 °C

Not Available

Not Available

TEST

172 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

157 (4)

152

145 to 179

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

145 °C

Not Available

Not Available

NICEATM

179 °C

Not Available

Available

OPERA

154 °C

OPERA Model Report

Available

TEST

149 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

347 (4)

341

301 to 403

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

369 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

ACD/Labs

403 °C

Not Available

Not Available

OPERA

314 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.66e-06 (3)

2.80e-06

2.39e-06 to 5.80e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.80e-06 mmHg

Not Available

Available

ACD/Labs

2.39e-06 mmHg

Not Available

Not Available

OPERA

2.80e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.56

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.42e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.42e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2740 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.62e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.42e-01 (1)

- - - -

days

Bioconcentration Factor

-

15.8 (2)

-

15.8

-

7.78 to 23.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2740 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2740 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.62e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.62e-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

1.42e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.42e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

15.8 (2)

15.8

7.78 to 23.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

23.9

Not Available

Available

OPERA

7.78

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Quinoline, 6-fluoro-5-nitro-, 1-oxide
6-Fluoro-5-nitro-1-oxo-1lambda5-quinoline
236093-02-0 Active CAS-RN
66-Fluoro-5-nitroquinoline 1-oxide
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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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