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Morpholine, 4-dodecyl-, 4-oxide
2530-46-3 | DTXSID3062497

Searched by CAS-RN: Found 1 result for '2530-46-3'.

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Intrinsic Properties

Molecular Formula: C16H33NO2

Average Mass: 271.445 g/mol

Monoisotopic Mass: 271.251129 g/mol

Structural Identifiers

IUPAC Name: 4-Dodecyl-4-oxo-1,4lambda5-oxazinane

SMILES: CCCCCCCCCCCCN1(=O)CCOCC1

InChI String: InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(18)13-15-19-16-14-17/h2-16H2,1H3

InChIKey: FHORWCGUALMRKR-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/DTXSID3062497 (accessed April 25, 2018), Morpholine, 4-dodecyl-, 4-oxide

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 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.64 (5)

-

3.99

-

2.13 to 4.29

-

Water Solubility

-

1.42e-03 (3)

-

1.44e-05

-

1.32e-05 to 4.24e-03

mol/L

Melting Point

-

115 (4)

-

90.0

-

80.8 to 200

°C

Boiling Point

-

374 (3)

-

327

-

324 to 472

°C

Vapor Pressure

-

2.79e-05 (2)

-

2.79e-05

-

2.57e-07 to 5.56e-05

mmHg

LogKoa: Octanol-Air

-

8.41 (1)

- - - - -

Henry's Law

-

4.71e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.64 (5)

3.99

2.13 to 4.29

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.29

Not Available

Not Available

NICEATM

3.78

Not Available

Available

ACD/Labs Consensus

3.99

Not Available

Not Available

ACD/Labs

4.03

Not Available

Not Available

OPERA

2.13

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.42e-03 (3)

1.44e-05

1.32e-05 to 4.24e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.44e-05 mol/L

Not Available

Not Available

NICEATM

4.24e-03 mol/L

Not Available

Available

OPERA

1.32e-05 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

115 (4)

90.0

80.8 to 200

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

200 °C

Not Available

Not Available

NICEATM

93.6 °C

Not Available

Available

TEST

80.8 °C

TEST Report

Not Available

OPERA

86.3 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

374 (3)

327

324 to 472

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

472 °C

Not Available

Not Available

NICEATM

327 °C

Not Available

Available

OPERA

324 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.79e-05 (2)

2.79e-05

2.57e-07 to 5.56e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.57e-07 mmHg

Not Available

Available

OPERA

5.56e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.71e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.71e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

878 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.71e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.88 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.86e-01 (1)

- - - -

days

Bioconcentration Factor

-

483 (2)

-

483

-

5.07 to 961

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

878 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

878 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.71e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.71e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.88 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.88 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.86e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.86e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

483 (2)

483

5.07 to 961

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.07

Not Available

Available

OPERA

961

OPERA Model Report

Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Morpholine, 4-dodecyl-, 4-oxide
4-Dodecyl-4-oxo-1,4lambda5-oxazinane
2530-46-3 Active CAS-RN
BRN 1213405
N-Dodecylmorpholine N-oxide
4-Dodecylmorpholine-N-oxide
N-Laurylmorpholine oxide
NSC 176708
UNII-AOC6001Z0G 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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