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(3alpha)-Pregnane-3,20-diol
883879-68-3 | DTXSID50635184

Searched by Approved Name: Found 1 result for 'PUBCHEM_23615919'.

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Intrinsic Properties

Molecular Formula: C21H36O2

Average Mass: 320.517 g/mol

Monoisotopic Mass: 320.271530 g/mol

Structural Identifiers

IUPAC Name: (3alpha)-Pregnane-3,20-diol

SMILES: CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI String: InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13?,14?,15-,16+,17-,18+,19+,20+,21-/m1/s1

InChIKey: YWYQTGBBEZQBGO-KHOKLYTISA-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/DTXSID50635184 (accessed April 25, 2018), (3alpha)-Pregnane-3,20-diol

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

-

4.52 (4)

-

4.54

-

3.79 to 5.21

-

Water Solubility

-

1.12e-04 (3)

-

2.11e-05

-

1.36e-06 to 3.13e-04

mol/L

Density

-

1.04 (1)

- - - -

g/cm^3

Flash Point

-

206 (2)

-

206

-

191 to 220

°C

Melting Point

-

211 (3)

-

226

-

178 to 229

°C

Boiling Point

-

383 (4)

-

394

-

307 to 436

°C

Surface Tension

-

40.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.71e-09 (4)

-

5.00e-09

-

3.34e-10 to 2.85e-08

mmHg

LogKoa: Octanol-Air

-

9.24 (1)

- - - - -

Henry's Law

-

9.49e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.52 (4)

4.54

3.79 to 5.21

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.90

Not Available

Available

ACD/Labs Consensus

4.18

Not Available

Not Available

ACD/Labs

5.21

Not Available

Not Available

OPERA

3.79

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.12e-04 (3)

2.11e-05

1.36e-06 to 3.13e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.36e-06 mol/L

Not Available

Available

TEST

2.11e-05 mol/L

TEST Report

Not Available

OPERA

3.13e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.04 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

206 (2)

206

191 to 220

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

191 °C

Not Available

Not Available

TEST

220 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

211 (3)

226

178 to 229

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

226 °C

Not Available

Available

TEST

178 °C

TEST Report

Not Available

OPERA

229 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

383 (4)

394

307 to 436

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

416 °C

Not Available

Available

ACD/Labs

436 °C

Not Available

Not Available

TEST

372 °C

TEST Report

Not Available

OPERA

307 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

40.9 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.71e-09 (4)

5.00e-09

3.34e-10 to 2.85e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.34e-10 mmHg

Not Available

Available

ACD/Labs

1.98e-09 mmHg

Not Available

Not Available

TEST

2.85e-08 mmHg

TEST Report

Not Available

OPERA

8.02e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.24

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.49e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

490000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

158 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.16 (1)

- - - -

days

Bioconcentration Factor

-

209 (3)

-

213

-

144 to 270

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

490000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

490000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.66e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

158 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

158 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.16 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

209 (3)

213

144 to 270

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

144

Not Available

Available

TEST

213

TEST Report

Not Available

OPERA

270

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(3alpha)-Pregnane-3,20-diol
Pregnane-3,20-diol, (3alpha)-
883879-68-3 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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