Success!

Failed to copy.

Citatepine
65509-66-2 | DTXSID80215812

Searched by CAS-RN: Found 1 result for '65509-66-2'.

Image not found
Intrinsic Properties

Molecular Formula: C20H18N2S

Average Mass: 318.44 g/mol

Monoisotopic Mass: 318.119070 g/mol

Structural Identifiers

IUPAC Name: 3-Methyl-2,3,4,5-tetrahydro-1H-dibenzo[2,3:6,7]thiepino[4,5-d]azepine-7-carbonitrile

SMILES: CN1CCC2=C(CC1)C1=C(SC3=CC=CC=C23)C=CC(=C1)C#N

InChI String: InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3

InChIKey: AGBTZJDOBMDLPR-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID80215812 (accessed April 25, 2018), Citatepine

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

-

4.42 (5)

-

4.65

-

2.52 to 6.00

-

Water Solubility

-

2.52e-05 (4)

-

2.78e-05

-

3.96e-07 to 4.48e-05

mol/L

Density

-

1.24 (2)

-

1.24

-

1.20 to 1.28

g/cm^3

Flash Point

-

247 (2)

-

247

-

233 to 261

°C

Melting Point

-

141 (4)

-

130

-

111 to 192

°C

Boiling Point

-

421 (5)

-

447

-

319 to 508

°C

Surface Tension

-

62.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.67e-09 (3)

-

3.69e-09

-

1.99e-10 to 1.91e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

1.16e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

95.7 (1)

- - - -

cm^3

Molar Volume

-

249 (1)

- - - -

cm^3

Polarizability

-

37.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.42 (5)

4.65

2.52 to 6.00

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.28

Not Available

Not Available

NICEATM

2.52

Not Available

Available

ACD/Labs Consensus

4.65

Not Available

Not Available

ACD/Labs

6.00

Not Available

Not Available

OPERA

3.64

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.52e-05 (4)

2.78e-05

3.96e-07 to 4.48e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.96e-07 mol/L

Not Available

Not Available

NICEATM

4.48e-05 mol/L

Not Available

Available

OPERA

2.54e-05 mol/L

OPERA Model Report

Available

TEST

3.01e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (2)

1.24

1.20 to 1.28

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

247 (2)

247

233 to 261

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

261 °C

Not Available

Not Available

TEST

233 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

141 (4)

130

111 to 192

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

192 °C

Not Available

Not Available

NICEATM

122 °C

Not Available

Available

OPERA

111 °C

OPERA Model Report

Available

TEST

138 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

421 (5)

447

319 to 508

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

457 °C

Not Available

Not Available

NICEATM

319 °C

Not Available

Available

ACD/Labs

508 °C

Not Available

Not Available

OPERA

373 °C

OPERA Model Report

Available

TEST

447 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

62.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.67e-09 (3)

3.69e-09

1.99e-10 to 1.91e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.91e-08 mmHg

Not Available

Available

ACD/Labs

1.99e-10 mmHg

Not Available

Not Available

OPERA

3.69e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.16e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.16e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

95.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

95.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

249 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

249 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

37.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3650 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.14e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.9 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.75 (1)

- - - -

days

Bioconcentration Factor

-

4580 (2)

-

4580

-

101 to 9050

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3650 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3650 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.14e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.14e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.9 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.75 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4580 (2)

4580

101 to 9050

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9050

Not Available

Available

OPERA

101

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Citatepine
3-Methyl-2,3,4,5-tetrahydro-1H-dibenzo[2,3:6,7]thiepino[4,5-d]azepine-7-carbonitrile
1H-Dibenzo[2,3:6,7]thiepino[4,5-d]azepine-7-carbonitrile, 2,3,4,5-tetrahydro-3-methyl-
65509-66-2 Active CAS-RN
UNII-92S48G7U0W FDA Registry Number
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound