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Trisulfide, butylmethyl
120047-92-9 | DTXSID10152665

Searched by CAS-RN: Found 1 result for '120047-92-9'.

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Intrinsic Properties

Molecular Formula: C5H12S3

Average Mass: 168.33 g/mol

Monoisotopic Mass: 168.010114 g/mol

Structural Identifiers

IUPAC Name: 1-Butyl-3-methyltrisulfane

SMILES: CCCCSSSC

InChI String: InChI=1S/C5H12S3/c1-3-4-5-7-8-6-2/h3-5H2,1-2H3

InChIKey: UERQNAZBAUOZKO-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/DTXSID10152665 (accessed July 23, 2018), Trisulfide, butylmethyl

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

-

3.77 (5)

-

3.47

-

3.34 to 4.52

-

Water Solubility

-

9.84e-04 (4)

-

1.03e-03

-

1.89e-05 to 1.87e-03

mol/L

Density

-

1.06 (2)

-

1.06

-

1.02 to 1.10

g/cm^3

Flash Point

-

92.6 (2)

-

92.6

-

88.4 to 96.7

°C

Melting Point

-

-33.1 (4)

-

-27.8

-

-77.0 to 0.13

°C

Boiling Point

-

218 (5)

-

220

-

196 to 239

°C

Surface Tension

-

36.1 (2)

-

36.1

-

32.8 to 39.3

dyn/cm

Vapor Pressure

-

2.97e-01 (4)

-

1.96e-01

-

6.42e-02 to 7.30e-01

mmHg

LogKoa: Octanol-Air

-

5.67 (1)

- - - - -

Henry's Law

-

9.59e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

49.2 (1)

- - - -

cm^3

Molar Volume

-

153 (1)

- - - -

cm^3

Polarizability

-

19.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.77 (5)

3.47

3.34 to 4.52

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.35

Not Available

Not Available

NICEATM

4.15

Not Available

Available

ACD/Labs Consensus

3.47

Not Available

Not Available

ACD/Labs

4.52

Not Available

Not Available

OPERA

3.34

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.84e-04 (4)

1.03e-03

1.89e-05 to 1.87e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.16e-04 mol/L

Not Available

Not Available

NICEATM

1.87e-03 mol/L

Not Available

Available

OPERA

1.89e-05 mol/L

OPERA Model Report

Available

TEST

1.53e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (2)

1.06

1.02 to 1.10

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.10 g/cm^3

Not Available

Not Available

TEST

1.02 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

92.6 (2)

92.6

88.4 to 96.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

96.7 °C

Not Available

Not Available

TEST

88.4 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-33.1 (4)

-27.8

-77.0 to 0.13

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.13 °C

Not Available

Not Available

NICEATM

-77.0 °C

Not Available

Available

TEST

-36.7 °C

TEST Report

Not Available

OPERA

-18.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

218 (5)

220

196 to 239

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

236 °C

Not Available

Not Available

NICEATM

196 °C

Not Available

Available

ACD/Labs

239 °C

Not Available

Not Available

TEST

200 °C

TEST Report

Not Available

OPERA

220 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.1 (2)

36.1

32.8 to 39.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.3 dyn/cm

Not Available

Not Available

TEST

32.8 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.97e-01 (4)

1.96e-01

6.42e-02 to 7.30e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.30e-01 mmHg

Not Available

Available

ACD/Labs

6.42e-02 mmHg

Not Available

Not Available

TEST

1.29e-01 mmHg

TEST Report

Not Available

OPERA

2.63e-01 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.67

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.59e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.59e-04 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

49.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

153 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

421 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.67e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

74.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.38e-01 (1)

- - - -

days

Bioconcentration Factor

-

131 (3)

-

85.9

-

8.37 to 298

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

421 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

421 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.67e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.67e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

74.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

74.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.38e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.38e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

131 (3)

85.9

8.37 to 298

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.37

Not Available

Available

TEST

85.9

TEST Report

Not Available

OPERA

298

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Trisulfide, butylmethyl
1-Butyl-3-methyltrisulfane
Trisulfane, 1-butyl-3-methyl-
120047-92-9 Active CAS-RN
Butylmethyl trisulfide
1-(Methyltrisulfanyl)butane
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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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