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Dodecanoic acid, 2-[(sulfoacetyl)amino]ethyl ester, potassium salt
3772-95-0 | DTXSID7063184

Searched by CAS-RN: Found 1 result for '3772-95-0'.

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Intrinsic Properties

Molecular Formula: C16H30KNO6S

Average Mass: 403.58 g/mol

Monoisotopic Mass: 403.143090 g/mol

Structural Identifiers

IUPAC Name: Potassium 2-{[2-(dodecanoyloxy)ethyl]amino}-2-oxoethane-1-sulfonate

SMILES: [K+].CCCCCCCCCCCC(=O)OCCNC(=O)CS([O-])(=O)=O

InChI String: InChI=1S/C16H31NO6S.K/c1-2-3-4-5-6-7-8-9-10-11-16(19)23-13-12-17-15(18)14-24(20,21)22;/h2-14H2,1H3,(H,17,18)(H,20,21,22);/q;+1/p-1

InChIKey: BSPYSUUUOSYVSV-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/DTXSID7063184 (accessed April 22, 2018), Dodecanoic acid, 2-[(sulfoacetyl)amino]ethyl ester, potassium 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

-

1.81 (5)

-

2.09

-

8.96e-01 to 2.56

-

Water Solubility

-

8.73e-03 (4)

-

1.11e-03

-

6.88e-05 to 3.26e-02

mol/L

Density

-

1.15 (2)

-

1.15

-

1.14 to 1.16

g/cm^3

Melting Point

-

214 (4)

-

188

-

153 to 327

°C

Boiling Point

-

450 (4)

-

387

-

280 to 745

°C

Surface Tension

-

44.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.26e-09 (2)

-

9.26e-09

-

6.50e-10 to 1.79e-08

mmHg

LogKoa: Octanol-Air

-

9.41 (1)

- - - - -

Henry's Law

-

3.03e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

92.1 (1)

- - - -

cm^3

Molar Volume

-

321 (1)

- - - -

cm^3

Polarizability

-

36.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.81 (5)

2.09

8.96e-01 to 2.56

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.14

Not Available

Not Available

NICEATM

8.96e-01

Not Available

Available

ACD/Labs Consensus

2.36

Not Available

Not Available

ACD/Labs

2.56

Not Available

Not Available

OPERA

2.09

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.73e-03 (4)

1.11e-03

6.88e-05 to 3.26e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.88e-05 mol/L

Not Available

Not Available

NICEATM

8.81e-05 mol/L

Not Available

Available

OPERA

3.26e-02 mol/L

OPERA Model Report

Available

TEST

2.12e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (2)

1.15

1.14 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.16 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

214 (4)

188

153 to 327

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

327 °C

Not Available

Not Available

NICEATM

165 °C

Not Available

Available

OPERA

153 °C

OPERA Model Report

Available

TEST

211 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

450 (4)

387

280 to 745

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

745 °C

Not Available

Not Available

NICEATM

339 °C

Not Available

Available

OPERA

280 °C

OPERA Model Report

Available

TEST

435 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.26e-09 (2)

9.26e-09

6.50e-10 to 1.79e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.50e-10 mmHg

Not Available

Available

OPERA

1.79e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.03e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.03e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

92.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

321 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

321 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

5480 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.19e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.70 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.41e-01 (1)

- - - -

days

Bioconcentration Factor

-

6.25 (3)

-

8.20

-

1.71 to 8.86

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

5480 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5480 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.19e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.19e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.70 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.41e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.41e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.25 (3)

8.20

1.71 to 8.86

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.86

Not Available

Available

OPERA

8.20

OPERA Model Report

Available

TEST

1.71

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dodecanoic acid, 2-[(sulfoacetyl)amino]ethyl ester, potassium salt
Potassium 2-{[2-(dodecanoyloxy)ethyl]amino}-2-oxoethane-1-sulfonate
Dodecanoic acid, 2-[(2-sulfoacetyl)amino]ethyl ester, potassium salt (1:1)
3772-95-0 Active CAS-RN
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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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