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N-[3-(Dimethylamino)propyl]docos-13-enamide
149968-48-9 | DTXSID50772422

Searched by CAS-RN: Found 1 result for '149968-48-9'.

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Intrinsic Properties

Molecular Formula: C27H54N2O

Average Mass: 422.742 g/mol

Monoisotopic Mass: 422.423614 g/mol

Structural Identifiers

IUPAC Name: N-[3-(Dimethylamino)propyl]docos-13-enamide

SMILES: CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)C

InChI String: InChI=1S/C27H54N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h11-12H,4-10,13-26H2,1-3H3,(H,28,30)

InChIKey: AOKZLBCDXJYXOK-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/DTXSID50772422 (accessed June 23, 2018), N-[3-(Dimethylamino)propyl]docos-13-enamide

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

-

6.83 (4)

-

7.27

-

3.34 to 9.43

-

Water Solubility

-

2.71e-03 (3)

-

1.18e-05

-

6.38e-08 to 8.13e-03

mol/L

Density

-

7.96e-01 (1)

- - - -

g/cm^3

Flash Point

-

263 (2)

-

263

-

243 to 283

°C

Melting Point

-

60.5 (3)

-

61.4

-

43.8 to 76.1

°C

Boiling Point

-

426 (4)

-

408

-

343 to 544

°C

Thermal Conductivity

-

171 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.87e-09 (4)

-

1.19e-09

-

6.73e-12 to 1.31e-08

mmHg

Viscosity

-

77.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

3.81e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.83 (4)

7.27

3.34 to 9.43

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.87

Not Available

Available

ACD/Labs Consensus

8.67

Not Available

Not Available

ACD/Labs

9.43

Not Available

Not Available

OPERA

3.34

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.71e-03 (3)

1.18e-05

6.38e-08 to 8.13e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.13e-03 mol/L

Not Available

Available

TEST

1.18e-05 mol/L

TEST Report

Not Available

OPERA

6.38e-08 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

7.96e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.96e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

263 (2)

263

243 to 283

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

283 °C

Not Available

Not Available

TEST

243 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

60.5 (3)

61.4

43.8 to 76.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

61.4 °C

Not Available

Available

TEST

43.8 °C

TEST Report

Not Available

OPERA

76.1 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

426 (4)

408

343 to 544

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

343 °C

Not Available

Available

ACD/Labs

544 °C

Not Available

Not Available

TEST

457 °C

TEST Report

Not Available

OPERA

359 °C

OPERA Model Report

Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

171 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

171 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.87e-09 (4)

1.19e-09

6.73e-12 to 1.31e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.31e-08 mmHg

Not Available

Available

ACD/Labs

6.73e-12 mmHg

Not Available

Not Available

TEST

2.02e-09 mmHg

TEST Report

Not Available

OPERA

3.63e-10 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

77.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

77.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.81e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.81e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

10100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.19e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.82 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.68 (1)

- - - -

days

Bioconcentration Factor

-

38.3 (3)

-

16.1

-

14.1 to 84.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

10100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.19e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.19e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.82 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.68 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

38.3 (3)

16.1

14.1 to 84.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

16.1

Not Available

Available

TEST

14.1

TEST Report

Not Available

OPERA

84.8

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-[3-(Dimethylamino)propyl]docos-13-enamide
13-Docosenamide, N-[3-(dimethylamino)propyl]-
149968-48-9 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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