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Ethanesulfonic acid, 2-[cyclohexyl(1-oxooctadecyl)amino]-, sodium salt
63217-15-2 | DTXSID2069785

Searched by CAS-RN: Found 1 result for '63217-15-2'.

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Intrinsic Properties

Molecular Formula: C26H50NNaO4S

Average Mass: 495.74 g/mol

Monoisotopic Mass: 495.335825 g/mol

Structural Identifiers

IUPAC Name: Sodium 2-[cyclohexyl(octadecanoyl)amino]ethane-1-sulfonate

SMILES: [Na+].CCCCCCCCCCCCCCCCCC(=O)N(CCS([O-])(=O)=O)C1CCCCC1

InChI String: InChI=1S/C26H51NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27(23-24-32(29,30)31)25-20-17-16-18-21-25;/h25H,2-24H2,1H3,(H,29,30,31);/q;+1/p-1

InChIKey: ABBTUPYMSSTNOH-UHFFFAOYSA-M

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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/DTXSID2069785 (accessed July 22, 2018), Ethanesulfonic acid, 2-[cyclohexyl(1-oxooctadecyl)amino]-, sodium salt

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

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

6.05 (5)

-

6.61

-

3.57 to 8.02

-

Water Solubility

-

3.28e-05 (4)

-

3.74e-05

-

1.29e-07 to 5.63e-05

mol/L

Density

-

1.04 (2)

-

1.04

-

1.04

g/cm^3

Melting Point

-

203 (4)

-

166

-

130 to 350

°C

Boiling Point

-

528 (4)

-

477

-

361 to 800

°C

Surface Tension

-

43.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.30e-09 (2)

-

3.30e-09

-

6.54e-12 to 6.59e-09

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

1.37e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

135 (1)

- - - -

cm^3

Molar Volume

-

456 (1)

- - - -

cm^3

Polarizability

-

53.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.05 (5)

6.61

3.57 to 8.02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.77

Not Available

Not Available

NICEATM

3.57

Not Available

Available

ACD/Labs Consensus

7.26

Not Available

Not Available

ACD/Labs

8.02

Not Available

Not Available

OPERA

6.61

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.28e-05 (4)

3.74e-05

1.29e-07 to 5.63e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.29e-07 mol/L

Not Available

Not Available

NICEATM

5.63e-05 mol/L

Not Available

Available

OPERA

5.23e-05 mol/L

OPERA Model Report

Available

TEST

2.25e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (2)

1.04

1.04

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.04 g/cm^3

Not Available

Not Available

TEST

1.04 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

203 (4)

166

130 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

152 °C

Not Available

Available

OPERA

180 °C

OPERA Model Report

Available

TEST

130 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

528 (4)

477

361 to 800

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

800 °C

Not Available

Not Available

NICEATM

361 °C

Not Available

Available

OPERA

402 °C

OPERA Model Report

Available

TEST

551 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.30e-09 (2)

3.30e-09

6.54e-12 to 6.59e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.54e-12 mmHg

Not Available

Available

OPERA

6.59e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.37e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

135 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

135 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

456 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

456 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

53.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

19800 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.71e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

14.6 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.81 (1)

- - - -

days

Bioconcentration Factor

-

36.4 (3)

-

18.7

-

11.9 to 78.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

19800 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

19800 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.71e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.71e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

14.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

14.6 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.81 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

36.4 (3)

18.7

11.9 to 78.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

78.5

Not Available

Available

OPERA

18.7

OPERA Model Report

Available

TEST

11.9

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethanesulfonic acid, 2-[cyclohexyl(1-oxooctadecyl)amino]-, sodium salt
Sodium 2-[cyclohexyl(octadecanoyl)amino]ethane-1-sulfonate
Ethanesulfonic acid, 2-[cyclohexyl(1-oxooctadecyl)amino]-, sodium salt (1:1)
63217-15-2 Active CAS-RN
EINECS 264-018-2
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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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