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NSC18746
34434-80-5 | DTXSID40280804

Searched by Approved Name: Found 1 result for 'NSC18746'.

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Intrinsic Properties

Molecular Formula: C20H32O2

Average Mass: 304.474 g/mol

Monoisotopic Mass: 304.240230 g/mol

Structural Identifiers

IUPAC Name: Abiet-8(14)-en-18-oic acid

SMILES: CC(C)C1CCC2C(CCC3C2(C)CCCC3(C)C(O)=O)=C1

InChI String: InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)

InChIKey: BTAURFWABMSODR-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/DTXSID40280804 (accessed July 16, 2018), NSC18746

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

-

6.10 (4)

-

6.30

-

4.93 to 6.88

-

Water Solubility

-

4.87e-05 (3)

-

1.20e-05

-

2.97e-06 to 1.31e-04

mol/L

Density

-

1.04 (2)

-

1.04

-

1.03 to 1.04

g/cm^3

Flash Point

-

201 (2)

-

201

-

199 to 202

°C

Melting Point

-

177 (3)

-

175

-

171 to 185

°C

Boiling Point

-

373 (4)

-

361

-

348 to 422

°C

Surface Tension

-

38.0 (2)

-

38.0

-

36.2 to 39.8

dyn/cm

Thermal Conductivity

-

127 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.72e-07 (4)

-

2.61e-07

-

2.69e-08 to 9.40e-07

mmHg

LogKoa: Octanol-Air

-

10.7 (1)

- - - - -

Henry's Law

-

2.48e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

89.8 (1)

- - - -

cm^3

Molar Volume

-

292 (1)

- - - -

cm^3

Polarizability

-

35.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.10 (4)

6.30

4.93 to 6.88

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.16

Not Available

Available

ACD/Labs Consensus

6.44

Not Available

Not Available

ACD/Labs

6.88

Not Available

Not Available

OPERA

4.93

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.87e-05 (3)

1.20e-05

2.97e-06 to 1.31e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.97e-06 mol/L

Not Available

Available

TEST

1.20e-05 mol/L

TEST Report

Not Available

OPERA

1.31e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (2)

1.04

1.03 to 1.04

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.04 g/cm^3

Not Available

Not Available

TEST

1.03 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

201 (2)

201

199 to 202

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

202 °C

Not Available

Not Available

TEST

199 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

177 (3)

175

171 to 185

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

185 °C

Not Available

Available

TEST

171 °C

TEST Report

Not Available

OPERA

175 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

373 (4)

361

348 to 422

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

371 °C

Not Available

Available

ACD/Labs

422 °C

Not Available

Not Available

TEST

350 °C

TEST Report

Not Available

OPERA

348 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.0 (2)

38.0

36.2 to 39.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.8 dyn/cm

Not Available

Not Available

TEST

36.2 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

127 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.72e-07 (4)

2.61e-07

2.69e-08 to 9.40e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.74e-07 mmHg

Not Available

Available

ACD/Labs

2.69e-08 mmHg

Not Available

Not Available

TEST

9.40e-07 mmHg

TEST Report

Not Available

OPERA

2.47e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.48e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.48e-09 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

89.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

89.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

292 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

292 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

35.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2540 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.43e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

58.0 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.67 (1)

- - - -

days

Bioconcentration Factor

-

119 (3)

-

80.2

-

68.6 to 207

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2540 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2540 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.43e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.43e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

58.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

58.0 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.67 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

119 (3)

80.2

68.6 to 207

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

207

Not Available

Available

TEST

80.2

TEST Report

Not Available

OPERA

68.6

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
NSC18746
Abiet-8(14)-en-18-oic acid
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-
34434-80-5 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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