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Hexadecanamide, N-[3-[bis(2-hydroxyethyl)oxidoamino]propyl]-
66161-68-0 | DTXSID2070423

Searched by CAS-RN: Found 1 result for '66161-68-0'.

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Intrinsic Properties

Molecular Formula: C23H48N2O4

Average Mass: 416.647 g/mol

Monoisotopic Mass: 416.361408 g/mol

Structural Identifiers

IUPAC Name: 3-(Hexadecanoylamino)-N,N-bis(2-hydroxyethyl)propan-1-amine N-oxide

SMILES: CCCCCCCCCCCCCCCC(=O)NCCCN(=O)(CCO)CCO

InChI String: InChI=1S/C23H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23(28)24-17-15-18-25(29,19-21-26)20-22-27/h26-27H,2-22H2,1H3,(H,24,28)

InChIKey: FIUMCQDPWSKKHO-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/DTXSID2070423 (accessed April 22, 2018), Hexadecanamide, N-[3-[bis(2-hydroxyethyl)oxidoamino]propyl]-

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

-

3.27 (5)

-

3.15

-

2.43 to 4.06

-

Water Solubility

-

1.11e-02 (3)

-

3.73e-05

-

1.98e-06 to 3.34e-02

mol/L

Melting Point

-

164 (4)

-

120

-

103 to 313

°C

Boiling Point

-

478 (3)

-

366

-

355 to 714

°C

Vapor Pressure

-

2.43e-10 (2)

-

2.43e-10

-

3.39e-13 to 4.87e-10

mmHg

LogKoa: Octanol-Air

-

9.36 (1)

- - - - -

Henry's Law

-

1.89e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.27 (5)

3.15

2.43 to 4.06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.06

Not Available

Not Available

NICEATM

2.43

Not Available

Available

ACD/Labs Consensus

3.15

Not Available

Not Available

ACD/Labs

2.87

Not Available

Not Available

OPERA

3.81

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.11e-02 (3)

3.73e-05

1.98e-06 to 3.34e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.98e-06 mol/L

Not Available

Not Available

NICEATM

3.34e-02 mol/L

Not Available

Available

OPERA

3.73e-05 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

164 (4)

120

103 to 313

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

313 °C

Not Available

Not Available

NICEATM

107 °C

Not Available

Available

OPERA

103 °C

OPERA Model Report

Available

TEST

133 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

478 (3)

366

355 to 714

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

714 °C

Not Available

Not Available

NICEATM

366 °C

Not Available

Available

OPERA

355 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.43e-10 (2)

2.43e-10

3.39e-13 to 4.87e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.39e-13 mmHg

Not Available

Available

OPERA

4.87e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.36

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.89e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.89e-11 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

-

2.05e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.79 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.21e-01 (1)

- - - -

days

Bioconcentration Factor

-

585 (2)

-

585

-

267 to 902

-

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

2.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.05e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.79 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.21e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.21e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

585 (2)

585

267 to 902

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

902

Not Available

Available

OPERA

267

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Hexadecanamide, N-[3-[bis(2-hydroxyethyl)oxidoamino]propyl]-
3-(Hexadecanoylamino)-N,N-bis(2-hydroxyethyl)propan-1-amine N-oxide
Hexadecanamide, N-[3-[bis(2-hydroxyethyl)nitroryl]propyl]-
66161-68-0 Active CAS-RN
EINECS 266-203-3
N-Palmitoylamidopropyl-N,N-bis(2-hydroxyethyl)amine oxide
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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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