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Nilutamide
63612-50-0 | DTXSID3034165

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

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Intrinsic Properties

Molecular Formula: C12H10F3N3O4

Average Mass: 317.224 g/mol

Monoisotopic Mass: 317.062340 g/mol

Structural Identifiers

IUPAC Name: 5,5-Dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

SMILES: CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

InChI String: InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)

InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-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/DTXSID3034165 (accessed April 26, 2018), Nilutamide

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

-

2.23 (5)

-

2.23

-

1.92 to 2.61

-

Water Solubility

-

3.10e-04 (4)

-

3.73e-04

-

1.87e-05 to 4.75e-04

mol/L

Density

-

1.48 (2)

-

1.48

-

1.46 to 1.50

g/cm^3

Flash Point

-

196 (1)

- - - -

°C

Melting Point

-

177 (4)

-

183

-

137 to 204

°C

Boiling Point

-

383 (4)

-

379

-

297 to 477

°C

Surface Tension

-

42.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.97e-07 (3)

-

1.04e-07

-

2.90e-08 to 1.36e-06

mmHg

LogKoa: Octanol-Air

-

11.3 (1)

- - - - -

Henry's Law

-

3.24e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

66.3 (1)

- - - -

cm^3

Molar Volume

-

217 (1)

- - - -

cm^3

Polarizability

-

26.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.23 (5)

2.23

1.92 to 2.61

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.92

Not Available

Not Available

NICEATM

2.12

Not Available

Available

ACD/Labs Consensus

2.24

Not Available

Not Available

ACD/Labs

2.23

Not Available

Not Available

OPERA

2.61

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.10e-04 (4)

3.73e-04

1.87e-05 to 4.75e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.88e-04 mol/L

Not Available

Not Available

NICEATM

4.58e-04 mol/L

Not Available

Available

TEST

1.87e-05 mol/L

TEST Report

Not Available

OPERA

4.75e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.48 (2)

1.48

1.46 to 1.50

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46 g/cm^3

Not Available

Not Available

TEST

1.50 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

196 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

196 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

177 (4)

183

137 to 204

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

202 °C

Not Available

Not Available

NICEATM

164 °C

Not Available

Available

TEST

137 °C

TEST Report

Not Available

OPERA

204 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

383 (4)

379

297 to 477

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

477 °C

Not Available

Not Available

NICEATM

297 °C

Not Available

Available

TEST

420 °C

TEST Report

Not Available

OPERA

337 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.97e-07 (3)

1.04e-07

2.90e-08 to 1.36e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.90e-08 mmHg

Not Available

Available

TEST

1.04e-07 mmHg

TEST Report

Not Available

OPERA

1.36e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.24e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.24e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

66.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

217 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

217 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

213 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.32e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.70e-01 (1)

- - - -

days

Bioconcentration Factor

-

17.6 (3)

-

11.6

-

10.7 to 30.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

213 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

213 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.32e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.32e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.70e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.70e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

17.6 (3)

11.6

10.7 to 30.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

10.7

Not Available

Available

TEST

30.6

TEST Report

Not Available

OPERA

11.6

OPERA Model Report

Available

Found 16 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Nilutamide
5,5-Dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
2,4-Imidazolidinedione, 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-
63612-50-0 Active CAS-RN
2,4-Imidazolidinedione, 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-
Anandron
BRN 0841906
5,5-Dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)-2,4-imidazolidinedione
1-(3'-Trifluoromethyl-4'-nitrophenyl)-4,4-dimethylimidazolidine-2,5-dione
RU 23908-10
Nilandrone
Nilandron
Nilutamida
Nilutamidum
UNII-51G6I8B902 FDA Registry Number
5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

3031st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.34e-07

2.61e-05

Ages 12-19

2.30e-07

1.58e-05

Ages 20-65

2.25e-07

1.92e-05

Ages 65+

2.00e-07

1.39e-05

BMI > 30

2.31e-07

1.26e-05

BMI < 30

2.41e-07

1.51e-05

Repro. Age Females

2.14e-07

1.88e-05

Females

1.99e-07

1.20e-05

Males

1.91e-07

1.65e-05

Total

2.26e-07

1.76e-05

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