Success!

Failed to copy.

Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
100491-29-0 | DTXSID30361479

Searched by CAS-RN: Found 1 result for '100491-29-0'.

Image not found
Intrinsic Properties

Molecular Formula: C17H10ClF3N2O3

Average Mass: 382.72 g/mol

Monoisotopic Mass: 382.033204 g/mol

Structural Identifiers

IUPAC Name: Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

SMILES: CCOC(=O)C1=CN(C2=C(F)C=C(F)C=C2)C2=NC(Cl)=C(F)C=C2C1=O

InChI String: InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3

InChIKey: JLSXYCZRMYCIMY-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID30361479 (accessed July 22, 2018), Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-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

-

2.47 (4)

-

2.87

-

1.04 to 3.11

-

Water Solubility

-

1.29e-05 (3)

-

1.61e-05

-

9.16e-07 to 2.19e-05

mol/L

Density

-

1.52 (2)

-

1.52

-

1.52

g/cm^3

Flash Point

-

262 (2)

-

262

-

258 to 267

°C

Melting Point

-

156 (3)

-

162

-

121 to 186

°C

Boiling Point

-

394 (4)

-

382

-

308 to 503

°C

Surface Tension

-

54.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.53e-08 (4)

-

9.84e-09

-

2.17e-10 to 4.13e-08

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

7.12e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

84.7 (1)

- - - -

cm^3

Molar Volume

-

251 (1)

- - - -

cm^3

Polarizability

-

33.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.47 (4)

2.87

1.04 to 3.11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.04

Not Available

Available

ACD/Labs Consensus

3.11

Not Available

Not Available

ACD/Labs

2.71

Not Available

Not Available

OPERA

3.03

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.29e-05 (3)

1.61e-05

9.16e-07 to 2.19e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.61e-05 mol/L

Not Available

Available

TEST

9.16e-07 mol/L

TEST Report

Not Available

OPERA

2.19e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.52 (2)

1.52

1.52

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52 g/cm^3

Not Available

Not Available

TEST

1.52 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

262 (2)

262

258 to 267

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

258 °C

Not Available

Not Available

TEST

267 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

156 (3)

162

121 to 186

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

162 °C

Not Available

Available

TEST

186 °C

TEST Report

Not Available

OPERA

121 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

394 (4)

382

308 to 503

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

308 °C

Not Available

Available

ACD/Labs

503 °C

Not Available

Not Available

TEST

419 °C

TEST Report

Not Available

OPERA

345 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.53e-08 (4)

9.84e-09

2.17e-10 to 4.13e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.17e-10 mmHg

Not Available

Available

ACD/Labs

3.16e-10 mmHg

Not Available

Not Available

TEST

1.94e-08 mmHg

TEST Report

Not Available

OPERA

4.13e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.12e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.12e-10 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

84.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

251 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

251 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2630 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.31e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.03 (1)

- - - -

days

Bioconcentration Factor

-

1660 (2)

-

1660

-

74.8 to 3240

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2630 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2630 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.31e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.03 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1660 (2)

1660

74.8 to 3240

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3240

Not Available

Available

OPERA

74.8

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
1,8-Naphthyridine-3-carboxylic acid, 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, ethyl ester
100491-29-0 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound