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13-Docosenoic acid, 13,14-diiodo-, ethyl ester
583-87-9 | DTXSID7073199

Searched by CAS-RN: Found 1 result for '583-87-9'.

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Intrinsic Properties

Molecular Formula: C24H44I2O2

Average Mass: 618.423 g/mol

Monoisotopic Mass: 618.143070 g/mol

Structural Identifiers

IUPAC Name: Ethyl (13E)-13,14-diiododocos-13-enoate

SMILES: CCCCCCCCC(I)=C(I)CCCCCCCCCCCC(=O)OCC

InChI String: InChI=1S/C24H44I2O2/c1-3-5-6-7-13-16-19-22(25)23(26)20-17-14-11-9-8-10-12-15-18-21-24(27)28-4-2/h3-21H2,1-2H3

InChIKey: WSQHMHDYNAVUJQ-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/DTXSID7073199 (accessed May 25, 2018), 13-Docosenoic acid, 13,14-diiodo-, ethyl ester

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

-

11.1 (5)

-

11.0

-

9.59 to 12.6

-

Water Solubility

-

3.25e-08 (4)

-

2.52e-08

-

9.12e-15 to 7.98e-08

mol/L

Density

-

1.35 (1)

- - - -

g/cm^3

Flash Point

-

274 (1)

- - - -

°C

Melting Point

-

100 (4)

-

109

-

-17.0 to 199

°C

Boiling Point

-

467 (4)

-

465

-

411 to 529

°C

Surface Tension

-

37.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.48e-07 (3)

-

1.57e-09

-

2.89e-11 to 4.44e-07

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

4.67e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

141 (1)

- - - -

cm^3

Molar Volume

-

459 (1)

- - - -

cm^3

Polarizability

-

55.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

11.1 (5)

11.0

9.59 to 12.6

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

12.1

Not Available

Not Available

NICEATM

10.2

Not Available

Available

ACD/Labs Consensus

11.0

Not Available

Not Available

ACD/Labs

12.6

Not Available

Not Available

OPERA

9.59

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.25e-08 (4)

2.52e-08

9.12e-15 to 7.98e-08

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.12e-15 mol/L

Not Available

Not Available

NICEATM

1.48e-08 mol/L

Not Available

Available

OPERA

3.56e-08 mol/L

OPERA Model Report

Available

TEST

7.98e-08 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

274 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

274 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

100 (4)

109

-17.0 to 199

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

199 °C

Not Available

Not Available

NICEATM

72.4 °C

Not Available

Available

OPERA

-17.0 °C

OPERA Model Report

Available

TEST

146 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

467 (4)

465

411 to 529

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

513 °C

Not Available

Not Available

NICEATM

416 °C

Not Available

Available

ACD/Labs

529 °C

Not Available

Not Available

OPERA

411 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.48e-07 (3)

1.57e-09

2.89e-11 to 4.44e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.57e-09 mmHg

Not Available

Available

ACD/Labs

2.89e-11 mmHg

Not Available

Not Available

OPERA

4.44e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.67e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.67e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

141 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

141 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

459 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

459 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

55.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

10200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.48e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.6 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.52 (1)

- - - -

days

Bioconcentration Factor

-

39.5 (2)

-

39.5

-

1.69 to 77.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

10200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.48e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.48e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

13.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.6 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.52 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

39.5 (2)

39.5

1.69 to 77.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.69

Not Available

Available

OPERA

77.4

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
13-Docosenoic acid, 13,14-diiodo-, ethyl ester
Ethyl (13E)-13,14-diiododocos-13-enoate
13-Docosenoic acid, 13,14-diiodo-, ethyl ester, (13E)-
583-87-9 Active CAS-RN
EINECS 209-522-5
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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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