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Cholesterol, monohydrate
5808-12-8 | DTXSID70206799

Searched by CAS-RN: Found 1 result for '5808-12-8'.

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Intrinsic Properties

Molecular Formula: C27H48O2

Average Mass: 404.679 g/mol

Monoisotopic Mass: 404.365431 g/mol

Structural Identifiers

IUPAC Name: (3beta)-Cholest-5-en-3-ol--water (1/1)

SMILES: O.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI String: InChI=1S/C27H46O.H2O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;1H2/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

InChIKey: GTRMJEVFVTWDIU-KPNWGBFJSA-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/DTXSID70206799 (accessed May 25, 2018), Cholesterol, monohydrate

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

8.38 (4)

-

8.19

-

7.27 to 9.85

-

Water Solubility

-

2.79e-07 (3)

-

3.02e-07

-

1.99e-07 to 3.37e-07

mol/L

Density

-

9.24e-01 (1)

- - - -

g/cm^3

Flash Point

-

209 (2)

-

209

-

209

°C

Melting Point

-

160 (3)

-

141

-

129 to 209

°C

Boiling Point

-

401 (4)

-

380

-

361 to 481

°C

Surface Tension

-

37.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.85e-08 (4)

-

6.10e-08

-

2.95e-11 to 1.12e-07

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

3.50e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.38 (4)

8.19

7.27 to 9.85

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.27

Not Available

Available

ACD/Labs Consensus

8.10

Not Available

Not Available

ACD/Labs

9.85

Not Available

Not Available

OPERA

8.29

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.79e-07 (3)

3.02e-07

1.99e-07 to 3.37e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.37e-07 mol/L

Not Available

Available

OPERA

1.99e-07 mol/L

OPERA Model Report

Available

TEST

3.02e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.24e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.24e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

209 (2)

209

209

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

209 °C

Not Available

Not Available

TEST

209 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

160 (3)

141

129 to 209

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

141 °C

Not Available

Available

OPERA

209 °C

OPERA Model Report

Available

TEST

129 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

401 (4)

380

361 to 481

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

361 °C

Not Available

Available

ACD/Labs

481 °C

Not Available

Not Available

OPERA

365 °C

OPERA Model Report

Available

TEST

396 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

37.5 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.85e-08 (4)

6.10e-08

2.95e-11 to 1.12e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.31e-08 mmHg

Not Available

Available

ACD/Labs

2.95e-11 mmHg

Not Available

Not Available

OPERA

6.89e-08 mmHg

OPERA Model Report

Available

TEST

1.12e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.50e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.50e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

93600 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.14e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

157 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

14.2 (1)

- - - -

days

Bioconcentration Factor

-

1150 (3)

-

746

-

8.35 to 2690

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

93600 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

93600 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.14e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.14e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

157 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

157 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

14.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

14.2 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1150 (3)

746

8.35 to 2690

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.35

Not Available

Available

OPERA

2690

OPERA Model Report

Available

TEST

746

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Cholesterol, monohydrate
(3beta)-Cholest-5-en-3-ol--water (1/1)
Cholest-5-en-3-ol, (3beta)-, hydrate (1:1)
5808-12-8 Active CAS-RN
Cholesterol monohydrate
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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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