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Dicarbine
17411-19-7 | DTXSID0046193

Searched by CAS-RN: Found 1 result for '17411-19-7'.

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Intrinsic Properties

Molecular Formula: C13H18N2

Average Mass: 202.301 g/mol

Monoisotopic Mass: 202.146999 g/mol

Structural Identifiers

IUPAC Name: 2,8-Dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

SMILES: CN1CCC2NC3=C(C=C(C)C=C3)C2C1

InChI String: InChI=1S/C13H18N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,11,13-14H,5-6,8H2,1-2H3

InChIKey: CYJQCYXRNNCURD-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/DTXSID0046193 (accessed July 22, 2018), Dicarbine

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

-

2.36 (5)

-

2.19

-

1.67 to 3.60

-

Water Solubility

-

8.31e-03 (4)

-

2.21e-03

-

4.01e-05 to 2.88e-02

mol/L

Density

-

1.09 (2)

-

1.09

-

1.04 to 1.13

g/cm^3

Flash Point

-

151 (2)

-

151

-

129 to 173

°C

Melting Point

-

109 (4)

-

115

-

78.0 to 127

°C

Boiling Point

-

309 (5)

-

313

-

288 to 323

°C

Surface Tension

-

35.2 (1)

- - - -

dyn/cm

Thermal Conductivity

-

147 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.17e-03 (4)

-

4.15e-04

-

3.66e-07 to 1.59e-02

mmHg

Viscosity

-

13.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.76 (1)

- - - - -

Henry's Law

-

1.33e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

62.2 (1)

- - - -

cm^3

Molar Volume

-

194 (1)

- - - -

cm^3

Polarizability

-

24.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.36 (5)

2.19

1.67 to 3.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.19

Not Available

Not Available

NICEATM

1.67

Not Available

Available

ACD/Labs Consensus

2.24

Not Available

Not Available

ACD/Labs

2.08

Not Available

Not Available

OPERA

3.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.31e-03 (4)

2.21e-03

4.01e-05 to 2.88e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.88e-02 mol/L

Not Available

Not Available

NICEATM

4.01e-05 mol/L

Not Available

Available

TEST

3.68e-03 mol/L

TEST Report

Not Available

OPERA

7.41e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.04 to 1.13

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.04 g/cm^3

Not Available

Not Available

TEST

1.13 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

151 (2)

151

129 to 173

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

129 °C

Not Available

Not Available

TEST

173 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

109 (4)

115

78.0 to 127

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

108 °C

Not Available

Not Available

NICEATM

127 °C

Not Available

Available

TEST

121 °C

TEST Report

Not Available

OPERA

78.0 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

309 (5)

313

288 to 323

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

314 °C

Not Available

Not Available

NICEATM

288 °C

Not Available

Available

ACD/Labs

306 °C

Not Available

Not Available

TEST

323 °C

TEST Report

Not Available

OPERA

313 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.2 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

147 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

147 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.17e-03 (4)

4.15e-04

3.66e-07 to 1.59e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.59e-02 mmHg

Not Available

Available

ACD/Labs

8.06e-04 mmHg

Not Available

Not Available

TEST

2.49e-05 mmHg

TEST Report

Not Available

OPERA

3.66e-07 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

13.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

13.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.76

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.33e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.33e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

62.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

194 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

194 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

831 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.49e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.56 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.48 (1)

- - - -

days

Bioconcentration Factor

-

2380 (3)

-

21.7

-

13.4 to 7120

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

831 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

831 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.49e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.49e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.56 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.48 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2380 (3)

21.7

13.4 to 7120

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7120

Not Available

Available

TEST

21.7

TEST Report

Not Available

OPERA

13.4

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dicarbine
2,8-Dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
1H-Pyrido[4,3-b]indole, 2,3,4,4a,5,9b-hexahydro-2,8-dimethyl-
17411-19-7 Active CAS-RN
Dicarbina
Dicarbinum
UNII-Y0EA50IJ3V 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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