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Clostebol
1093-58-9 | DTXSID5046192

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID5046192'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C19H27ClO2

Average Mass: 322.87 g/mol

Monoisotopic Mass: 322.169958 g/mol

Structural Identifiers

IUPAC Name: (17beta)-4-Chloro-17-hydroxyandrost-4-en-3-one

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

InChI String: InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1

InChIKey: KCZCIYZKSLLNNH-FBPKJDBXSA-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/DTXSID5046192 (accessed July 16, 2018), Clostebol

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

-

3.95 (5)

-

3.79

-

3.30 to 5.15

-

Water Solubility

-

3.33e-05 (4)

-

1.14e-05

-

3.59e-06 to 1.07e-04

mol/L

Density

-

1.19 (2)

-

1.19

-

1.18 to 1.20

g/cm^3

Flash Point

-

216 (2)

-

216

-

208 to 225

°C

Melting Point

189 (2)

167 (4)

189

170

189

152 to 176

°C

Boiling Point

-

382 (5)

-

372

-

314 to 448

°C

Surface Tension

-

46.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.19e-08 (4)

-

1.71e-08

-

6.30e-10 to 5.27e-08

mmHg

LogKoa: Octanol-Air

-

10.9 (1)

- - - - -

Henry's Law

-

9.86e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

87.7 (1)

- - - -

cm^3

Molar Volume

-

268 (1)

- - - -

cm^3

Polarizability

-

34.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.95 (5)

3.79

3.30 to 5.15

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.15

Not Available

Not Available

NICEATM

3.82

Not Available

Available

ACD/Labs Consensus

3.79

Not Available

Not Available

ACD/Labs

3.67

Not Available

Not Available

OPERA

3.30

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.33e-05 (4)

1.14e-05

3.59e-06 to 1.07e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.59e-06 mol/L

Not Available

Not Available

NICEATM

8.69e-06 mol/L

Not Available

Available

TEST

1.42e-05 mol/L

TEST Report

Not Available

OPERA

1.07e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (2)

1.19

1.18 to 1.20

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.20 g/cm^3

Not Available

Not Available

TEST

1.18 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

216 (2)

216

208 to 225

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

225 °C

Not Available

Not Available

TEST

208 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

189 (2)

189

189

Predicted

167 (4)

170

152 to 176

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

189 °C

PhysPropNCCT

189 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

152 °C

Not Available

Not Available

NICEATM

171 °C

Not Available

Available

TEST

168 °C

TEST Report

Not Available

OPERA

176 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

382 (5)

372

314 to 448

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

404 °C

Not Available

Not Available

NICEATM

370 °C

Not Available

Available

ACD/Labs

448 °C

Not Available

Not Available

TEST

372 °C

TEST Report

Not Available

OPERA

314 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.19e-08 (4)

1.71e-08

6.30e-10 to 5.27e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.27e-08 mmHg

Not Available

Available

ACD/Labs

6.30e-10 mmHg

Not Available

Not Available

TEST

2.15e-08 mmHg

TEST Report

Not Available

OPERA

5.27e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.9

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.86e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.86e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

87.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

87.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

268 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

268 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

929000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.17e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

114 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.26 (1)

- - - -

days

Bioconcentration Factor

-

65.5 (3)

-

73.7

-

43.4 to 79.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

929000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

929000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.17e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.17e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

114 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

114 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.26 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

65.5 (3)

73.7

43.4 to 79.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

43.4

Not Available

Available

TEST

79.4

TEST Report

Not Available

OPERA

73.7

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Clostebol
(17beta)-4-Chloro-17-hydroxyandrost-4-en-3-one
Androst-4-en-3-one, 4-chloro-17-hydroxy-, (17beta)-
1093-58-9 Active CAS-RN
EINECS 214-133-9
4-Chlor-testosteron
Clostebolum
UNII-Z7D4G976SH FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

3529th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.59e-07

3.18e-05

Ages 12-19

2.64e-07

1.40e-05

Ages 20-65

2.03e-07

1.67e-05

Ages 65+

1.76e-07

2.32e-05

BMI > 30

1.78e-07

1.39e-05

BMI < 30

2.39e-07

1.59e-05

Repro. Age Females

1.94e-07

2.10e-05

Females

1.91e-07

1.63e-05

Males

1.70e-07

1.51e-05

Total

1.97e-07

1.09e-05

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Executive Summary

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