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Intriptyline
27466-27-9 | DTXSID20181885

Searched by CAS-RN: Found 1 result for '27466-27-9'.

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Intrinsic Properties

Molecular Formula: C21H19N

Average Mass: 285.39 g/mol

Monoisotopic Mass: 285.151750 g/mol

Structural Identifiers

IUPAC Name: 4-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylbut-2-yn-1-amine

SMILES: CN(C)CC#CC=C1C2=CC=CC=C2C=CC2=CC=CC=C12

InChI String: InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3

InChIKey: OKCODFSHDQKCQN-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/DTXSID20181885 (accessed April 22, 2018), Intriptyline

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

-

5.27 (5)

-

4.65

-

3.94 to 7.48

-

Water Solubility

-

2.76e-05 (4)

-

1.27e-05

-

1.64e-06 to 8.34e-05

mol/L

Density

-

1.04 (1)

- - - -

g/cm^3

Flash Point

-

194 (2)

-

194

-

188 to 201

°C

Melting Point

-

128 (4)

-

123

-

107 to 158

°C

Boiling Point

-

383 (5)

-

381

-

338 to 426

°C

Vapor Pressure

-

9.46e-08 (4)

-

9.47e-08

-

5.21e-09 to 1.84e-07

mmHg

LogKoa: Octanol-Air

-

9.31 (1)

- - - - -

Henry's Law

-

1.86e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.27 (5)

4.65

3.94 to 7.48

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.51

Not Available

Not Available

NICEATM

3.94

Not Available

Available

ACD/Labs Consensus

5.79

Not Available

Not Available

ACD/Labs

7.48

Not Available

Not Available

OPERA

4.65

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.76e-05 (4)

1.27e-05

1.64e-06 to 8.34e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.82e-06 mol/L

Not Available

Not Available

NICEATM

8.34e-05 mol/L

Not Available

Available

OPERA

1.64e-06 mol/L

OPERA Model Report

Available

TEST

1.95e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.04 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

194 (2)

194

188 to 201

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

188 °C

Not Available

Not Available

TEST

201 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

128 (4)

123

107 to 158

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

158 °C

Not Available

Not Available

NICEATM

116 °C

Not Available

Available

OPERA

107 °C

OPERA Model Report

Available

TEST

131 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

383 (5)

381

338 to 426

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

403 °C

Not Available

Not Available

NICEATM

338 °C

Not Available

Available

ACD/Labs

426 °C

Not Available

Not Available

OPERA

368 °C

OPERA Model Report

Available

TEST

381 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.46e-08 (4)

9.47e-08

5.21e-09 to 1.84e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.52e-07 mmHg

Not Available

Available

ACD/Labs

1.84e-07 mmHg

Not Available

Not Available

OPERA

3.73e-08 mmHg

OPERA Model Report

Available

TEST

5.21e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.31

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.86e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

5960 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.08e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.36 (1)

- - - -

days

Bioconcentration Factor

-

1880 (2)

-

1880

-

768 to 3000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

5960 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5960 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.08e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.08e-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

1.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1880 (2)

1880

768 to 3000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3000

Not Available

Available

OPERA

768

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Intriptyline
4-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylbut-2-yn-1-amine
2-Butyn-1-amine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-
27466-27-9 Active CAS-RN
UNII-GU9MLT8VE0 FDA Registry Number
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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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Executive Summary

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