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Ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
98349-25-8 | DTXSID50431269

Searched by Approved Name: Found 1 result for 'ETHYL 1-CYCLOPROPYL-6,7-DIFLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLATE'.

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Intrinsic Properties

Molecular Formula: C15H13F2NO3

Average Mass: 293.27 g/mol

Monoisotopic Mass: 293.086350 g/mol

Structural Identifiers

IUPAC Name: Ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

SMILES: CCOC(=O)C1=CN(C2CC2)C2=CC(F)=C(F)C=C2C1=O

InChI String: InChI=1S/C15H13F2NO3/c1-2-21-15(20)10-7-18(8-3-4-8)13-6-12(17)11(16)5-9(13)14(10)19/h5-8H,2-4H2,1H3

InChIKey: QYGNYHKBMNUIJN-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/DTXSID50431269 (accessed April 22, 2018), Ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.30 (4)

-

2.17

-

1.71 to 3.17

-

Water Solubility

-

7.69e-05 (3)

-

2.56e-05

-

4.24e-06 to 2.01e-04

mol/L

Density

-

1.39 (2)

-

1.39

-

1.35 to 1.43

g/cm^3

Flash Point

-

202 (2)

-

202

-

197 to 208

°C

Melting Point

-

120 (3)

-

125

-

74.9 to 159

°C

Boiling Point

-

350 (4)

-

341

-

298 to 419

°C

Surface Tension

-

55.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.58e-07 (4)

-

2.06e-07

-

9.44e-08 to 5.26e-07

mmHg

LogKoa: Octanol-Air

-

8.64 (1)

- - - - -

Henry's Law

-

1.72e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

69.2 (1)

- - - -

cm^3

Molar Volume

-

205 (1)

- - - -

cm^3

Polarizability

-

27.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.30 (4)

2.17

1.71 to 3.17

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.02

Not Available

Available

ACD/Labs Consensus

2.31

Not Available

Not Available

ACD/Labs

1.71

Not Available

Not Available

OPERA

3.17

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.69e-05 (3)

2.56e-05

4.24e-06 to 2.01e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.24e-06 mol/L

Not Available

Available

TEST

2.56e-05 mol/L

TEST Report

Not Available

OPERA

2.01e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.39 (2)

1.39

1.35 to 1.43

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.43 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

202 (2)

202

197 to 208

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

208 °C

Not Available

Not Available

TEST

197 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

120 (3)

125

74.9 to 159

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

159 °C

Not Available

Available

TEST

125 °C

TEST Report

Not Available

OPERA

74.9 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

350 (4)

341

298 to 419

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

298 °C

Not Available

Available

ACD/Labs

419 °C

Not Available

Not Available

TEST

350 °C

TEST Report

Not Available

OPERA

332 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.58e-07 (4)

2.06e-07

9.44e-08 to 5.26e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.10e-07 mmHg

Not Available

Available

ACD/Labs

3.03e-07 mmHg

Not Available

Not Available

TEST

5.26e-07 mmHg

TEST Report

Not Available

OPERA

9.44e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.64

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.72e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.72e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

69.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

205 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

205 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1480 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.86e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.88e-01 (1)

- - - -

days

Bioconcentration Factor

-

90.9 (2)

-

90.9

-

14.8 to 167

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1480 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1480 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.86e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.88e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.88e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

90.9 (2)

90.9

14.8 to 167

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

167

Not Available

Available

OPERA

14.8

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
3-Quinolinecarboxylic acid, 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-, ethyl ester
98349-25-8 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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