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Oxabolone cipioncate
1254-35-9 | DTXSID3046879

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID3046879'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C26H38O4

Average Mass: 414.586 g/mol

Monoisotopic Mass: 414.277010 g/mol

Structural Identifiers

IUPAC Name: (17beta)-4-Hydroxy-3-oxoestr-4-en-17-yl 3-cyclopentylpropanoate

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1

InChI String: InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1

InChIKey: KHKDIUPVDIEHAH-KXLSUQFWSA-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/DTXSID3046879 (accessed July 22, 2018), Oxabolone cipioncate

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

-

5.79 (5)

-

5.74

-

3.88 to 7.66

-

Water Solubility

-

1.35e-06 (4)

-

5.48e-07

-

5.53e-09 to 4.31e-06

mol/L

Density

-

1.17 (2)

-

1.17

-

1.17

g/cm^3

Flash Point

-

218 (2)

-

218

-

185 to 251

°C

Melting Point

-

175 (4)

-

171

-

139 to 220

°C

Boiling Point

-

465 (5)

-

453

-

388 to 561

°C

Surface Tension

-

48.7 (2)

-

48.7

-

48.3 to 49.0

dyn/cm

Vapor Pressure

-

9.91e-10 (4)

-

5.04e-10

-

6.57e-15 to 2.96e-09

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

3.97e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

115 (1)

- - - -

cm^3

Molar Volume

-

355 (1)

- - - -

cm^3

Polarizability

-

45.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.79 (5)

5.74

3.88 to 7.66

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.66

Not Available

Not Available

NICEATM

3.88

Not Available

Available

ACD/Labs Consensus

5.74

Not Available

Not Available

ACD/Labs

6.21

Not Available

Not Available

OPERA

5.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.35e-06 (4)

5.48e-07

5.53e-09 to 4.31e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.53e-09 mol/L

Not Available

Not Available

NICEATM

4.02e-07 mol/L

Not Available

Available

TEST

4.31e-06 mol/L

TEST Report

Not Available

OPERA

6.93e-07 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.17 (2)

1.17

1.17

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.17 g/cm^3

Not Available

Not Available

TEST

1.17 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

218 (2)

218

185 to 251

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

185 °C

Not Available

Not Available

TEST

251 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

175 (4)

171

139 to 220

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

220 °C

Not Available

Not Available

NICEATM

182 °C

Not Available

Available

TEST

139 °C

TEST Report

Not Available

OPERA

160 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

465 (5)

453

388 to 561

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

517 °C

Not Available

Not Available

NICEATM

408 °C

Not Available

Available

ACD/Labs

561 °C

Not Available

Not Available

TEST

453 °C

TEST Report

Not Available

OPERA

388 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.7 (2)

48.7

48.3 to 49.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.3 dyn/cm

Not Available

Not Available

TEST

49.0 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.91e-10 (4)

5.04e-10

6.57e-15 to 2.96e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.46e-10 mmHg

Not Available

Available

ACD/Labs

6.57e-15 mmHg

Not Available

Not Available

TEST

4.62e-10 mmHg

TEST Report

Not Available

OPERA

2.96e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.97e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.97e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

115 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

355 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

355 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

45.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

149000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

114 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.21 (1)

- - - -

days

Bioconcentration Factor

-

113 (3)

-

43.8

-

1.78e-01 to 294

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

149000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

149000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.39e-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

2.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.21 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

113 (3)

43.8

1.78e-01 to 294

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.78e-01

Not Available

Available

TEST

43.8

TEST Report

Not Available

OPERA

294

OPERA Model Report

Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Oxabolone cipioncate
(17beta)-4-Hydroxy-3-oxoestr-4-en-17-yl 3-cyclopentylpropanoate
Cyclopentanepropanoic acid, (17beta)-4-hydroxy-3-oxoestr-4-en-17-yl ester
1254-35-9 Active CAS-RN
EINECS 215-011-8
Oxaboloni cypionas
Esterbol depo
Cipionate d'oxabolone
Cipionato de oxabolona
Ossabolone cipionato
Oxaboloni cipionas
UNII-5RXY50Q01N FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

2267th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.53e-07

2.88e-05

Ages 12-19

3.53e-07

2.43e-05

Ages 20-65

3.18e-07

2.32e-05

Ages 65+

2.53e-07

2.02e-05

BMI > 30

2.67e-07

2.08e-05

BMI < 30

3.64e-07

2.79e-05

Repro. Age Females

2.84e-07

1.88e-05

Females

2.84e-07

3.30e-05

Males

2.38e-07

1.59e-05

Total

2.80e-07

2.04e-05

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Executive Summary

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