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Hexyldecyl hydrogen sulfate
143-02-2 | DTXSID7047982

Searched by CAS-RN: Found 1 result for '143-02-2'.

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Intrinsic Properties

Molecular Formula: C16H34O4S

Average Mass: 322.5 g/mol

Monoisotopic Mass: 322.217781 g/mol

Structural Identifiers

IUPAC Name: Hexadecyl hydrogen sulfate

SMILES: CCCCCCCCCCCCCCCCOS(O)(=O)=O

InChI String: InChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H,17,18,19)

InChIKey: LPTIRUACFKQDHZ-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/DTXSID7047982 (accessed July 22, 2018), Hexyldecyl hydrogen sulfate

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

-

5.02 (5)

-

4.39

-

3.28 to 7.52

-

Water Solubility

-

8.80e-04 (4)

-

9.58e-05

-

4.30e-06 to 3.32e-03

mol/L

Density

-

1.03 (2)

-

1.03

-

1.02 to 1.05

g/cm^3

Melting Point

-

158 (4)

-

166

-

109 to 193

°C

Boiling Point

-

368 (4)

-

360

-

319 to 434

°C

Surface Tension

-

38.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.21e-02 (3)

-

1.03e-05

-

1.91e-06 to 3.61e-02

mmHg

LogKoa: Octanol-Air

-

11.3 (1)

- - - - -

Henry's Law

-

2.05e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.47 (1)

- - - - -

Molar Refractivity

-

88.2 (1)

- - - -

cm^3

Molar Volume

-

318 (1)

- - - -

cm^3

Polarizability

-

35.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.02 (5)

4.39

3.28 to 7.52

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.39

Not Available

Not Available

NICEATM

3.28

Not Available

Available

ACD/Labs Consensus

6.37

Not Available

Not Available

ACD/Labs

7.52

Not Available

Not Available

OPERA

3.52

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.80e-04 (4)

9.58e-05

4.30e-06 to 3.32e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.04e-06 mol/L

Not Available

Not Available

NICEATM

4.30e-06 mol/L

Not Available

Available

OPERA

3.32e-03 mol/L

OPERA Model Report

Available

TEST

1.87e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.03 (2)

1.03

1.02 to 1.05

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.02 g/cm^3

Not Available

Not Available

TEST

1.05 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

158 (4)

166

109 to 193

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

162 °C

Not Available

Not Available

NICEATM

193 °C

Not Available

Available

TEST

109 °C

TEST Report

Not Available

OPERA

169 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

368 (4)

360

319 to 434

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

434 °C

Not Available

Not Available

NICEATM

374 °C

Not Available

Available

TEST

347 °C

TEST Report

Not Available

OPERA

319 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.21e-02 (3)

1.03e-05

1.91e-06 to 3.61e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.91e-06 mmHg

Not Available

Available

TEST

3.61e-02 mmHg

TEST Report

Not Available

OPERA

1.03e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.05e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.05e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.47

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

88.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

88.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

318 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

318 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

35.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4240 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.78e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.68 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.67e-01 (1)

- - - -

days

Bioconcentration Factor

-

25.4 (2)

-

25.4

-

22.5 to 28.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4240 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4240 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.78e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.68 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.67e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.67e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

25.4 (2)

25.4

22.5 to 28.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

28.2

Not Available

Available

OPERA

22.5

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Hexyldecyl hydrogen sulfate
Hexadecyl hydrogen sulfate
1-Hexadecanol, hydrogen sulfate
143-02-2 Active CAS-RN
EINECS 205-579-5
UNII-588KRC8J32 FDA Registry Number
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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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