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Venlafaxine
93413-69-5 | DTXSID6023737

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID6023737'.

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Intrinsic Properties

Molecular Formula: C17H27NO2

Average Mass: 277.408 g/mol

Monoisotopic Mass: 277.204179 g/mol

Structural Identifiers

IUPAC Name: 1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

SMILES: COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1

InChI String: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

InChIKey: PNVNVHUZROJLTJ-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/DTXSID6023737 (accessed April 26, 2018), Venlafaxine

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

-

2.38 (5)

-

2.91

-

8.34e-01 to 3.28

-

Water Solubility

-

2.14e-03 (4)

-

1.12e-03

-

2.10e-04 to 6.11e-03

mol/L

Density

-

1.04 (2)

-

1.04

-

1.02 to 1.06

g/cm^3

Flash Point

-

181 (2)

-

181

-

168 to 194

°C

Melting Point

-

99.6 (4)

-

97.2

-

85.0 to 119

°C

Boiling Point

-

336 (5)

-

310

-

303 to 398

°C

Surface Tension

-

40.3 (2)

-

40.3

-

39.4 to 41.1

dyn/cm

Thermal Conductivity

-

148 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

8.31e-06 (4)

-

9.91e-07

-

2.48e-07 to 3.10e-05

mmHg

Viscosity

-

24.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

2.09e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

82.6 (1)

- - - -

cm^3

Molar Volume

-

262 (1)

- - - -

cm^3

Polarizability

-

32.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.38 (5)

2.91

8.34e-01 to 3.28

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.28

Not Available

Not Available

NICEATM

8.34e-01

Not Available

Available

ACD/Labs Consensus

3.15

Not Available

Not Available

ACD/Labs

2.91

Not Available

Not Available

OPERA

1.73

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.14e-03 (4)

1.12e-03

2.10e-04 to 6.11e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.61e-04 mol/L

Not Available

Not Available

NICEATM

6.11e-03 mol/L

Not Available

Available

TEST

1.29e-03 mol/L

TEST Report

Not Available

OPERA

2.10e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (2)

1.04

1.02 to 1.06

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

1.02 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

181 (2)

181

168 to 194

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

194 °C

Not Available

Not Available

TEST

168 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

99.6 (4)

97.2

85.0 to 119

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

119 °C

Not Available

Not Available

NICEATM

85.0 °C

Not Available

Available

TEST

104 °C

TEST Report

Not Available

OPERA

90.7 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

336 (5)

310

303 to 398

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

364 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

398 °C

Not Available

Not Available

TEST

307 °C

TEST Report

Not Available

OPERA

303 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.3 (2)

40.3

39.4 to 41.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.1 dyn/cm

Not Available

Not Available

TEST

39.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

148 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

148 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.31e-06 (4)

9.91e-07

2.48e-07 to 3.10e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.10e-05 mmHg

Not Available

Available

ACD/Labs

4.92e-07 mmHg

Not Available

Not Available

TEST

1.49e-06 mmHg

TEST Report

Not Available

OPERA

2.48e-07 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

24.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

24.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.09e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.09e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

82.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

262 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

262 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

658 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.59 (1)

- - - -

days

Bioconcentration Factor

-

805 (3)

-

96.6

-

16.2 to 2300

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

658 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

658 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

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.59 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

805 (3)

96.6

16.2 to 2300

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2300

Not Available

Available

TEST

96.6

TEST Report

Not Available

OPERA

16.2

OPERA Model Report

Available

Found 16 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Venlafaxine
1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-
93413-69-5 Active CAS-RN
Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-
Venlafaxina
Venlafaxinum
UNII-GRZ5RCB1QG FDA Registry Number
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
Efectin
Efexor
Effexor
Elafax
Trevilor
Venlafaxin
Venlafexine
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

2649th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.56e-07

2.05e-05

Ages 12-19

2.06e-07

1.63e-05

Ages 20-65

2.01e-07

1.52e-05

Ages 65+

1.83e-07

1.75e-05

BMI > 30

1.90e-07

1.22e-05

BMI < 30

1.91e-07

1.18e-05

Repro. Age Females

2.15e-07

1.75e-05

Females

1.99e-07

1.88e-05

Males

1.81e-07

1.19e-05

Total

2.53e-07

1.69e-05

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