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4(1H)-Pyridinone, 1-methyl-3-(propylthio)-5-(3-(trifluoromethyl)phenyl)-
69246-68-0 | DTXSID40219316

Searched by CAS-RN: Found 1 result for '69246-68-0'.

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Intrinsic Properties

Molecular Formula: C16H16F3NOS

Average Mass: 327.37 g/mol

Monoisotopic Mass: 327.090470 g/mol

Structural Identifiers

IUPAC Name: 1-Methyl-3-(propylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyridin-4(1H)-one

SMILES: CCCSC1=CN(C)C=C(C1=O)C1=CC(=CC=C1)C(F)(F)F

InChI String: InChI=1S/C16H16F3NOS/c1-3-7-22-14-10-20(2)9-13(15(14)21)11-5-4-6-12(8-11)16(17,18)19/h4-6,8-10H,3,7H2,1-2H3

InChIKey: QXIPCVZWIYWEEP-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/DTXSID40219316 (accessed July 19, 2018), 4(1H)-Pyridinone, 1-methyl-3-(propylthio)-5-(3-(trifluoromethyl)phenyl)-

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

-

3.45 (5)

-

3.45

-

3.08 to 4.15

-

Water Solubility

-

5.65e-05 (4)

-

5.12e-05

-

7.43e-06 to 1.16e-04

mol/L

Density

-

1.27 (2)

-

1.27

-

1.26 to 1.29

g/cm^3

Flash Point

-

205 (2)

-

205

-

202 to 207

°C

Melting Point

-

115 (4)

-

118

-

86.4 to 139

°C

Boiling Point

-

357 (5)

-

362

-

291 to 411

°C

Surface Tension

-

42.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.82e-07 (4)

-

7.09e-07

-

1.97e-07 to 1.11e-06

mmHg

LogKoa: Octanol-Air

-

8.52 (1)

- - - - -

Henry's Law

-

2.61e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

82.7 (1)

- - - -

cm^3

Molar Volume

-

254 (1)

- - - -

cm^3

Polarizability

-

32.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.45 (5)

3.45

3.08 to 4.15

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.15

Not Available

Not Available

NICEATM

3.48

Not Available

Available

ACD/Labs Consensus

3.45

Not Available

Not Available

ACD/Labs

3.11

Not Available

Not Available

OPERA

3.08

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.65e-05 (4)

5.12e-05

7.43e-06 to 1.16e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.43e-06 mol/L

Not Available

Not Available

NICEATM

2.83e-05 mol/L

Not Available

Available

OPERA

1.16e-04 mol/L

OPERA Model Report

Available

TEST

7.41e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.26 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.29 g/cm^3

Not Available

Not Available

TEST

1.26 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

205 (2)

205

202 to 207

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

202 °C

Not Available

Not Available

TEST

207 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

115 (4)

118

86.4 to 139

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

139 °C

Not Available

Not Available

NICEATM

133 °C

Not Available

Available

OPERA

86.4 °C

OPERA Model Report

Available

TEST

104 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

357 (5)

362

291 to 411

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

383 °C

Not Available

Not Available

NICEATM

291 °C

Not Available

Available

ACD/Labs

411 °C

Not Available

Not Available

OPERA

339 °C

OPERA Model Report

Available

TEST

362 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.82e-07 (4)

7.09e-07

1.97e-07 to 1.11e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.97e-07 mmHg

Not Available

Available

ACD/Labs

5.91e-07 mmHg

Not Available

Not Available

OPERA

1.11e-06 mmHg

OPERA Model Report

Available

TEST

8.28e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.52

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.61e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.61e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

82.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

254 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

254 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1960 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.86e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.89e-01 (1)

- - - -

days

Bioconcentration Factor

-

28.8 (3)

-

28.1

-

3.03e-02 to 58.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1960 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1960 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.86e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.86e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.89e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.89e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

28.8 (3)

28.1

3.03e-02 to 58.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.03e-02

Not Available

Available

OPERA

58.4

OPERA Model Report

Available

TEST

28.1

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4(1H)-Pyridinone, 1-methyl-3-(propylthio)-5-(3-(trifluoromethyl)phenyl)-
1-Methyl-3-(propylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyridin-4(1H)-one
4(1H)-Pyridinone, 1-methyl-3-(propylthio)-5-[3-(trifluoromethyl)phenyl]-
69246-68-0 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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