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Sulfonium, methyldibenzyl-, nitrate
64037-02-1 | DTXSID40214028

Searched by CAS-RN: Found 1 result for '64037-02-1'.

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Intrinsic Properties

Molecular Formula: C15H17NO3S

Average Mass: 291.37 g/mol

Monoisotopic Mass: 291.092915 g/mol

Structural Identifiers

IUPAC Name: Dibenzyl(methyl)sulfanium nitrate

SMILES: [O-][N+]([O-])=O.C[S+](CC1=CC=CC=C1)CC1=CC=CC=C1

InChI String: InChI=1S/C15H17S.NO3/c1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;2-1(3)4/h2-11H,12-13H2,1H3;/q+1;-1

InChIKey: HSTXHXGDIVZVPT-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/DTXSID40214028 (accessed July 22, 2018), Sulfonium, methyldibenzyl-, nitrate

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

-

2.85 (2)

-

2.85

-

1.31 to 4.39

-

Water Solubility

-

1.99e-03 (2)

-

1.99e-03

-

6.76e-05 to 3.91e-03

mol/L

Melting Point

-

96.0 (2)

-

96.0

-

57.8 to 134

°C

Boiling Point

-

298 (2)

-

298

-

281 to 316

°C

Vapor Pressure

-

1.79e-03 (2)

-

1.79e-03

-

6.25e-06 to 3.57e-03

mmHg

LogKoa: Octanol-Air

-

7.38 (1)

- - - - -

Henry's Law

-

6.38e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.85 (2)

2.85

1.31 to 4.39

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.31

Not Available

Available

OPERA

4.39

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.99e-03 (2)

1.99e-03

6.76e-05 to 3.91e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.91e-03 mol/L

Not Available

Available

OPERA

6.76e-05 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

96.0 (2)

96.0

57.8 to 134

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

57.8 °C

Not Available

Available

OPERA

134 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

298 (2)

298

281 to 316

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

281 °C

Not Available

Available

OPERA

316 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.79e-03 (2)

1.79e-03

6.25e-06 to 3.57e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.25e-06 mmHg

Not Available

Available

OPERA

3.57e-03 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.38e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.38e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1180 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.94e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

64.7 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.32 (1)

- - - -

days

Bioconcentration Factor

-

541 (2)

-

541

-

316 to 766

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1180 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1180 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.94e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.94e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

64.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

64.7 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.32 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

541 (2)

541

316 to 766

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

316

Not Available

Available

OPERA

766

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Sulfonium, methyldibenzyl-, nitrate
Dibenzyl(methyl)sulfanium nitrate
64037-02-1 Active CAS-RN
Methyldibenzyl-sulfonium nitrate
Sulfonium, dibenzylmethyl-, nitrate
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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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