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2alpha-Fluorodihydrotestosterone
1649-46-3 | DTXSID50167819

Searched by CAS-RN: Found 1 result for '1649-46-3'.

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Intrinsic Properties

Molecular Formula: C19H29FO2

Average Mass: 308.437 g/mol

Monoisotopic Mass: 308.215158 g/mol

Structural Identifiers

IUPAC Name: (2alpha,5alpha,17beta)-2-Fluoro-17-hydroxyandrostan-3-one

SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[C@H](F)C[C@]34C)[C@@H]1CC[C@@H]2O

InChI String: InChI=1S/C19H29FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h11-15,17,22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,17-,18-,19-/m0/s1

InChIKey: QBAHMYSNLVHPJQ-TVGHHNFTSA-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/DTXSID50167819 (accessed June 21, 2018), 2alpha-Fluorodihydrotestosterone

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

-

3.38 (5)

-

3.44

-

2.93 to 3.67

-

Water Solubility

-

1.64e-04 (4)

-

1.19e-04

-

5.88e-05 to 3.60e-04

mol/L

Density

-

1.12 (2)

-

1.12

-

1.10 to 1.14

g/cm^3

Flash Point

-

200 (2)

-

200

-

197 to 203

°C

Melting Point

-

170 (4)

-

163

-

144 to 209

°C

Boiling Point

-

364 (5)

-

378

-

297 to 412

°C

Surface Tension

-

41.2 (2)

-

41.2

-

41.0 to 41.4

dyn/cm

Thermal Conductivity

-

135 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.57e-07 (4)

-

1.28e-07

-

1.61e-08 to 3.55e-07

mmHg

LogKoa: Octanol-Air

-

10.7 (1)

- - - - -

Henry's Law

-

8.68e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

83.5 (1)

- - - -

cm^3

Molar Volume

-

270 (1)

- - - -

cm^3

Polarizability

-

33.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.38 (5)

3.44

2.93 to 3.67

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.93

Not Available

Not Available

NICEATM

3.67

Not Available

Available

ACD/Labs Consensus

3.44

Not Available

Not Available

ACD/Labs

3.40

Not Available

Not Available

OPERA

3.46

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.64e-04 (4)

1.19e-04

5.88e-05 to 3.60e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.60e-04 mol/L

Not Available

Not Available

NICEATM

5.88e-05 mol/L

Not Available

Available

OPERA

1.36e-04 mol/L

OPERA Model Report

Available

TEST

1.02e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.12 (2)

1.12

1.10 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.10 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

200 (2)

200

197 to 203

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

203 °C

Not Available

Not Available

TEST

197 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

170 (4)

163

144 to 209

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

144 °C

Not Available

Not Available

NICEATM

209 °C

Not Available

Available

TEST

166 °C

TEST Report

Not Available

OPERA

161 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

364 (5)

378

297 to 412

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

384 °C

Not Available

Not Available

NICEATM

378 °C

Not Available

Available

ACD/Labs

412 °C

Not Available

Not Available

TEST

351 °C

TEST Report

Not Available

OPERA

297 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.2 (2)

41.2

41.0 to 41.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.4 dyn/cm

Not Available

Not Available

TEST

41.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

135 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

135 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.57e-07 (4)

1.28e-07

1.61e-08 to 3.55e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.55e-07 mmHg

Not Available

Available

ACD/Labs

1.61e-08 mmHg

Not Available

Not Available

TEST

6.68e-08 mmHg

TEST Report

Not Available

OPERA

1.89e-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

8.68e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.68e-10 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

83.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

83.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

270 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

270 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

922000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.02e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

115 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.28 (1)

- - - -

days

Bioconcentration Factor

-

107 (3)

-

130

-

32.1 to 159

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

922000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

922000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.02e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.02e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

115 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.28 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.28 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

107 (3)

130

32.1 to 159

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

159

Not Available

Available

TEST

130

TEST Report

Not Available

OPERA

32.1

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2alpha-Fluorodihydrotestosterone
(2alpha,5alpha,17beta)-2-Fluoro-17-hydroxyandrostan-3-one
Androstan-3-one, 2-fluoro-17-hydroxy-, (2alpha,5alpha,17beta)-
1649-46-3 Active CAS-RN
UNII-FJ5LYP2HC6 FDA Registry Number
NSC 51173
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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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