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1,3-Butanedione, 2-(1,3-dithiol-2-ylidene)-1-(4-methylphenyl)-
100673-14-1 | DTXSID00143441

Searched by CAS-RN: Found 1 result for '100673-14-1'.

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Intrinsic Properties

Molecular Formula: C14H12O2S2

Average Mass: 276.37 g/mol

Monoisotopic Mass: 276.027872 g/mol

Structural Identifiers

IUPAC Name: 2-(2H-1,3-Dithiol-2-ylidene)-1-(4-methylphenyl)butane-1,3-dione

SMILES: CC(=O)C(C(=O)C1=CC=C(C)C=C1)=C1SC=CS1

InChI String: InChI=1S/C14H12O2S2/c1-9-3-5-11(6-4-9)13(16)12(10(2)15)14-17-7-8-18-14/h3-8H,1-2H3

InChIKey: DJOBQEXRPVBJNA-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/DTXSID00143441 (accessed July 19, 2018), 1,3-Butanedione, 2-(1,3-dithiol-2-ylidene)-1-(4-methylphenyl)-

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

-

3.06 (5)

-

3.26

-

2.29 to 3.37

-

Water Solubility

-

2.32e-04 (4)

-

1.22e-04

-

5.81e-06 to 6.80e-04

mol/L

Density

-

1.32 (2)

-

1.32

-

1.30 to 1.33

g/cm^3

Flash Point

-

194 (2)

-

194

-

174 to 213

°C

Melting Point

-

123 (4)

-

132

-

76.3 to 150

°C

Boiling Point

-

371 (5)

-

377

-

324 to 405

°C

Surface Tension

-

50.3 (2)

-

50.3

-

46.4 to 54.2

dyn/cm

Vapor Pressure

-

1.92e-06 (4)

-

1.12e-06

-

3.65e-07 to 5.08e-06

mmHg

LogKoa: Octanol-Air

-

9.68 (1)

- - - - -

Henry's Law

-

9.72e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.65 (1)

- - - - -

Molar Refractivity

-

77.7 (1)

- - - -

cm^3

Molar Volume

-

212 (1)

- - - -

cm^3

Polarizability

-

30.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.06 (5)

3.26

2.29 to 3.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.29

Not Available

Not Available

NICEATM

3.27

Not Available

Available

ACD/Labs Consensus

3.10

Not Available

Not Available

ACD/Labs

3.26

Not Available

Not Available

OPERA

3.37

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.32e-04 (4)

1.22e-04

5.81e-06 to 6.80e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.80e-04 mol/L

Not Available

Not Available

NICEATM

5.81e-06 mol/L

Not Available

Available

TEST

2.32e-04 mol/L

TEST Report

Not Available

OPERA

1.20e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (2)

1.32

1.30 to 1.33

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.30 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

194 (2)

194

174 to 213

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

174 °C

Not Available

Not Available

TEST

213 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

123 (4)

132

76.3 to 150

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

150 °C

Not Available

Not Available

NICEATM

145 °C

Not Available

Available

TEST

118 °C

TEST Report

Not Available

OPERA

76.3 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

371 (5)

377

324 to 405

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

396 °C

Not Available

Not Available

NICEATM

324 °C

Not Available

Available

ACD/Labs

405 °C

Not Available

Not Available

TEST

377 °C

TEST Report

Not Available

OPERA

353 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.3 (2)

50.3

46.4 to 54.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.2 dyn/cm

Not Available

Not Available

TEST

46.4 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.92e-06 (4)

1.12e-06

3.65e-07 to 5.08e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.08e-06 mmHg

Not Available

Available

ACD/Labs

8.75e-07 mmHg

Not Available

Not Available

TEST

1.36e-06 mmHg

TEST Report

Not Available

OPERA

3.65e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.68

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.72e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.72e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.65

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

77.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

212 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

212 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1330 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.04e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.20 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.42e-01 (1)

- - - -

days

Bioconcentration Factor

-

689 (3)

-

17.2

-

14.3 to 2040

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1330 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1330 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.04e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.04e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.20 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.42e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.42e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

689 (3)

17.2

14.3 to 2040

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2040

Not Available

Available

TEST

17.2

TEST Report

Not Available

OPERA

14.3

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Butanedione, 2-(1,3-dithiol-2-ylidene)-1-(4-methylphenyl)-
2-(2H-1,3-Dithiol-2-ylidene)-1-(4-methylphenyl)butane-1,3-dione
100673-14-1 Active CAS-RN
2-(1,3-Dithiol-2-ylidene)-1-(4-methylphenyl)-1,3-butanedione
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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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