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Docosanoic acid
112-85-6 | DTXSID3026930

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID3026930'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C22H44O2

Average Mass: 340.592 g/mol

Monoisotopic Mass: 340.334131 g/mol

Structural Identifiers

IUPAC Name: Docosanoic acid

SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI String: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

InChIKey: UKMSUNONTOPOIO-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/DTXSID3026930 (accessed July 16, 2018), Docosanoic acid

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

-

9.31 (5)

-

9.65

-

7.35 to 10.3

-

Water Solubility

4.70e-08 (1)

1.35e-06 (4)

-

1.10e-06

4.70e-08

1.78e-10 to 3.18e-06

mol/L

Density

-

8.76e-01 (2)

-

8.76e-01

-

0.87 to 8.82e-01

g/cm^3

Flash Point

-

191 (2)

-

191

-

176 to 206

°C

Melting Point

78.2 (10)

99.4 (4)

77.5

81.8

76.0 to 81.0

75.5 to 159

°C

Boiling Point

306 (2)

392 (5)

306

392

306

342 to 428

°C

Surface Tension

-

32.0 (2)

-

32.0

-

30.6 to 33.5

dyn/cm

Thermal Conductivity

-

157 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.14e-07 (4)

-

4.31e-08

-

2.15e-09 to 7.66e-07

mmHg

Viscosity

-

35.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

6.78e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

106 (1)

- - - -

cm^3

Molar Volume

-

386 (1)

- - - -

cm^3

Polarizability

-

41.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.31 (5)

9.65

7.35 to 10.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.91

Not Available

Not Available

NICEATM

7.35

Not Available

Available

ACD/Labs Consensus

9.65

Not Available

Not Available

ACD/Labs

10.3

Not Available

Not Available

OPERA

9.30

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

4.70e-08 (1)

-

4.70e-08

Predicted

1.35e-06 (4)

1.10e-06

1.78e-10 to 3.18e-06

Experimental

Source

Result

PhysPropNCCT

4.70e-08 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.78e-10 mol/L

Not Available

Not Available

NICEATM

3.18e-06 mol/L

Not Available

Available

TEST

2.16e-06 mol/L

TEST Report

Not Available

OPERA

5.11e-08 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.76e-01 (2)

8.76e-01

0.87 to 8.82e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.82e-01 g/cm^3

Not Available

Not Available

TEST

0.87 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

191 (2)

191

176 to 206

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

176 °C

Not Available

Not Available

TEST

206 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

78.2 (10)

77.5

76.0 to 81.0

Predicted

99.4 (4)

81.8

75.5 to 159

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

81.0 °C

Jean-Claude Bradley Open Melting Point Dataset

76.0 °C

Oxford University Chemical Safety Data (No longer updated)

76.0 °C

TCI

79.0 °C

TCI

80.0 °C

TCI

81.0 °C

Indofine

76.0 °C

Alfa Aesar

76.0 °C

Alfa Aesar

76.0 °C

PhysPropNCCT

81.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

159 °C

Not Available

Not Available

NICEATM

83.6 °C

Not Available

Available

TEST

75.5 °C

TEST Report

Not Available

OPERA

79.9 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

306 (2)

306

306

Predicted

392 (5)

392

342 to 428

Experimental

Source

Result

Alfa Aesar

306 °C

Alfa Aesar

306 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

428 °C

Not Available

Not Available

NICEATM

376 °C

Not Available

Available

ACD/Labs

392 °C

Not Available

Not Available

TEST

423 °C

TEST Report

Not Available

OPERA

342 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.0 (2)

32.0

30.6 to 33.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.5 dyn/cm

Not Available

Not Available

TEST

30.6 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

157 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

157 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.14e-07 (4)

4.31e-08

2.15e-09 to 7.66e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.25e-08 mmHg

Not Available

Available

ACD/Labs

7.66e-07 mmHg

Not Available

Not Available

TEST

2.15e-09 mmHg

TEST Report

Not Available

OPERA

7.38e-08 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

35.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

35.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.78e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.78e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

106 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

106 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

386 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

386 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

41.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

13900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.52e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

31.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.44e-01 (1)

- - - -

days

Bioconcentration Factor

-

238 (3)

-

280

-

8.20 to 426

-

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

1.52e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.52e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

31.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

31.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.44e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.44e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

238 (3)

280

8.20 to 426

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

426

Not Available

Available

TEST

8.20

TEST Report

Not Available

OPERA

280

OPERA Model Report

Available

Found 32 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Docosanoic acid
112-85-6 Active CAS-RN
1-Docosanoic acid
Acide docosanoique
acido docosanoico
BEHENIC ACID
BEHENSAEURE
Docosansaure
Edenor C 22-85R
Edenor C 22-85RGS
Glycon B 70
Hydrofol 2022-55
Hydrofol Acid 560
n-Docosanoic acid
N-Docosoic acid
NSC 32364
Prifac 2987
EINECS 204-010-8
Glycon B-70
UNII-H390488X0A FDA Registry Number
1-Docosanoate
B 95
Behenate
CH3-[CH2]20-COOH
Docosansaeure
Dokosansaeure
EXL 5
Heneicosansaeure
Hydrofol acid 560
N-Docosanoate
docosanic acid
docosoic acid
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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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