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ASB-14
216667-08-2 | DTXSID50398742

Searched by Approved Name: Found 1 result for 'ASB-14'.

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Intrinsic Properties

Molecular Formula: C22H46N2O4S

Average Mass: 434.68 g/mol

Monoisotopic Mass: 434.317829 g/mol

Structural Identifiers

IUPAC Name: 3-{Dimethyl[3-(tetradecanoylamino)propyl]azaniumyl}propane-1-sulfonate

SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O

InChI String: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)

InChIKey: UTSXERRKRAEDOV-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/DTXSID50398742 (accessed April 24, 2018), ASB-14

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

-

6.52e-01 (4)

-

-0.897

-

-1.33 to 5.73

-

Water Solubility

-

9.54e-03 (2)

-

9.54e-03

-

2.92e-03 to 1.62e-02

mol/L

Melting Point

-

196 (3)

-

160

-

138 to 289

°C

Boiling Point

-

318 (2)

-

318

-

289 to 348

°C

Vapor Pressure

-

6.62e-10 (2)

-

6.62e-10

-

1.03e-13 to 1.32e-09

mmHg

LogKoa: Octanol-Air

-

9.55 (1)

- - - - -

Henry's Law

-

2.71e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.52e-01 (4)

-0.897

-1.33 to 5.73

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-1.33

Not Available

Available

ACD/Labs Consensus

-0.954

Not Available

Not Available

ACD/Labs

-0.839

Not Available

Not Available

OPERA

5.73

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.54e-03 (2)

9.54e-03

2.92e-03 to 1.62e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.62e-02 mol/L

Not Available

Available

OPERA

2.92e-03 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

196 (3)

160

138 to 289

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

289 °C

Not Available

Available

TEST

160 °C

TEST Report

Not Available

OPERA

138 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

318 (2)

318

289 to 348

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

348 °C

Not Available

Available

OPERA

289 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.62e-10 (2)

6.62e-10

1.03e-13 to 1.32e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.03e-13 mmHg

Not Available

Available

OPERA

1.32e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.55

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.71e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.71e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

13900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.08e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.78e-01 (1)

- - - -

days

Bioconcentration Factor

-

55.7 (2)

-

55.7

-

15.8 to 95.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

13900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.08e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.08e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

13.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.78e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.78e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

55.7 (2)

55.7

15.8 to 95.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

95.7

Not Available

Available

OPERA

15.8

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
ASB-14
3-{Dimethyl[3-(tetradecanoylamino)propyl]azaniumyl}propane-1-sulfonate
1-Propanaminium, N,N-dimethyl-3-[(1-oxotetradecyl)amino]-N-(3-sulfopropyl)-, inner salt
216667-08-2 Active CAS-RN
amidosulfobetaine-14
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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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