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Premethadone
125-79-1 | DTXSID1048912

Searched by CAS-RN: Found 1 result for '125-79-1'.

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Intrinsic Properties

Molecular Formula: C19H22N2

Average Mass: 278.399 g/mol

Monoisotopic Mass: 278.178299 g/mol

Structural Identifiers

IUPAC Name: 4-(Dimethylamino)-2,2-diphenylpentanenitrile

SMILES: CC(CC(C#N)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C

InChI String: InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3

InChIKey: GJJQIGFCGLPOQK-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/DTXSID1048912 (accessed July 19, 2018), Premethadone

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

-

3.92 (5)

-

3.93

-

3.22 to 4.44

-

Water Solubility

-

1.57e-04 (4)

-

1.30e-04

-

3.33e-05 to 3.36e-04

mol/L

Density

-

1.03 (2)

-

1.03

-

1.03

g/cm^3

Flash Point

-

196 (2)

-

196

-

166 to 227

°C

Melting Point

-

118 (4)

-

122

-

96.3 to 133

°C

Boiling Point

-

363 (5)

-

367

-

314 to 403

°C

Surface Tension

-

41.2 (2)

-

41.2

-

40.4 to 42.0

dyn/cm

Thermal Conductivity

-

153 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.07e-06 (4)

-

9.74e-07

-

8.28e-07 to 1.51e-06

mmHg

Viscosity

-

6.78 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.78 (1)

- - - - -

Henry's Law

-

6.20e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

86.5 (1)

- - - -

cm^3

Molar Volume

-

270 (1)

- - - -

cm^3

Polarizability

-

34.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.92 (5)

3.93

3.22 to 4.44

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.76

Not Available

Not Available

NICEATM

3.22

Not Available

Available

ACD/Labs Consensus

4.44

Not Available

Not Available

ACD/Labs

4.26

Not Available

Not Available

OPERA

3.93

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.57e-04 (4)

1.30e-04

3.33e-05 to 3.36e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.98e-04 mol/L

Not Available

Not Available

NICEATM

3.36e-04 mol/L

Not Available

Available

TEST

3.33e-05 mol/L

TEST Report

Not Available

OPERA

6.09e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.03 (2)

1.03

1.03

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.03 g/cm^3

Not Available

Not Available

TEST

1.03 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

196 (2)

196

166 to 227

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

166 °C

Not Available

Not Available

TEST

227 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

118 (4)

122

96.3 to 133

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

133 °C

Not Available

Not Available

NICEATM

117 °C

Not Available

Available

TEST

96.3 °C

TEST Report

Not Available

OPERA

127 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

363 (5)

367

314 to 403

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

391 °C

Not Available

Not Available

NICEATM

314 °C

Not Available

Available

ACD/Labs

403 °C

Not Available

Not Available

TEST

367 °C

TEST Report

Not Available

OPERA

340 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.2 (2)

41.2

40.4 to 42.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.4 dyn/cm

Not Available

Not Available

TEST

42.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

153 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.07e-06 (4)

9.74e-07

8.28e-07 to 1.51e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.87e-07 mmHg

Not Available

Available

ACD/Labs

1.06e-06 mmHg

Not Available

Not Available

TEST

8.28e-07 mmHg

TEST Report

Not Available

OPERA

1.51e-06 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.78 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.78

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.20e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.20e-07 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

86.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

86.5 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

34.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

736 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.37 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.63e-01 (1)

- - - -

days

Bioconcentration Factor

-

569 (3)

-

238

-

237 to 1230

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

736 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

736 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.37 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.63e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.63e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

569 (3)

238

237 to 1230

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1230

Not Available

Available

TEST

237

TEST Report

Not Available

OPERA

238

OPERA Model Report

Available

Found 13 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Premethadone
4-(Dimethylamino)-2,2-diphenylpentanenitrile
Benzeneacetonitrile, alpha-[2-(dimethylamino)propyl]-alpha-phenyl-
125-79-1 Active CAS-RN
(?)-4-Dimethylamino-2,2-diphenylvaleronitrile
4-(Dimethylamino)-2,2-diphenylvaleronitrile
2,2-Diphenyl-4-dimethylaminovaleronitrile
EINECS 204-755-9
NSC 2089
Premethadon
Methadon-zwischenprodukt
2,2-Diphenyl-4-(dimethylamino)valeronitrile
UNII-0GYB2HJA89 FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

3882nd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.93e-07

2.38e-05

Ages 12-19

2.19e-07

1.49e-05

Ages 20-65

1.90e-07

1.74e-05

Ages 65+

1.86e-07

1.35e-05

BMI > 30

1.78e-07

1.32e-05

BMI < 30

2.05e-07

1.33e-05

Repro. Age Females

1.91e-07

1.60e-05

Females

1.95e-07

1.21e-05

Males

1.65e-07

9.53e-06

Total

1.80e-07

1.73e-05

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Executive Summary

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