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1,3,4,6,7,11b-Hexahydro-2H-pyrazino[2,1-a]isoquinoline--hydrogen chloride (1/2)
5260-46-8 | DTXSID10743274

Searched by CAS-RN: Found 1 result for '5260-46-8'.

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Intrinsic Properties

Molecular Formula: C12H18Cl2N2

Average Mass: 261.19 g/mol

Monoisotopic Mass: 260.084704 g/mol

Structural Identifiers

IUPAC Name: 1,3,4,6,7,11b-Hexahydro-2H-pyrazino[2,1-a]isoquinoline--hydrogen chloride (1/2)

SMILES: Cl.Cl.C1CN2CCC3=CC=CC=C3C2CN1

InChI String: InChI=1S/C12H16N2.2ClH/c1-2-4-11-10(3-1)5-7-14-8-6-13-9-12(11)14;;/h1-4,12-13H,5-9H2;2*1H

InChIKey: WPASCARMJJLMHJ-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/DTXSID10743274 (accessed July 22, 2018), 1,3,4,6,7,11b-Hexahydro-2H-pyrazino[2,1-a]isoquinoline--hydrogen chloride (1/2)

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

-

1.76 (4)

-

1.78

-

1.47 to 2.01

-

Water Solubility

-

1.34e-02 (3)

-

1.29e-02

-

1.14e-02 to 1.60e-02

mol/L

Density

-

1.10 (2)

-

1.10

-

1.06 to 1.14

g/cm^3

Flash Point

-

149 (2)

-

149

-

147 to 150

°C

Melting Point

-

90.7 (3)

-

92.7

-

68.2 to 111

°C

Boiling Point

-

303 (4)

-

301

-

291 to 320

°C

Surface Tension

-

44.1 (2)

-

44.1

-

40.2 to 47.9

dyn/cm

Thermal Conductivity

-

160 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.14e-04 (4)

-

2.08e-04

-

1.11e-04 to 3.30e-04

mmHg

Viscosity

-

14.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.24 (1)

- - - - -

Henry's Law

-

3.51e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.62 (1)

- - - - -

Molar Refractivity

-

58.0 (1)

- - - -

cm^3

Molar Volume

-

166 (1)

- - - -

cm^3

Polarizability

-

23.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.76 (4)

1.78

1.47 to 2.01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.47

Not Available

Available

ACD/Labs Consensus

1.96

Not Available

Not Available

ACD/Labs

2.01

Not Available

Not Available

OPERA

1.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.34e-02 (3)

1.29e-02

1.14e-02 to 1.60e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.29e-02 mol/L

Not Available

Available

TEST

1.14e-02 mol/L

TEST Report

Not Available

OPERA

1.60e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.10 (2)

1.10

1.06 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

149 (2)

149

147 to 150

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

150 °C

Not Available

Not Available

TEST

147 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

90.7 (3)

92.7

68.2 to 111

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

68.2 °C

Not Available

Available

TEST

92.7 °C

TEST Report

Not Available

OPERA

111 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

303 (4)

301

291 to 320

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

291 °C

Not Available

Available

ACD/Labs

320 °C

Not Available

Not Available

TEST

300 °C

TEST Report

Not Available

OPERA

302 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.1 (2)

44.1

40.2 to 47.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.9 dyn/cm

Not Available

Not Available

TEST

40.2 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

160 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.14e-04 (4)

2.08e-04

1.11e-04 to 3.30e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.65e-04 mmHg

Not Available

Available

ACD/Labs

3.30e-04 mmHg

Not Available

Not Available

TEST

1.11e-04 mmHg

TEST Report

Not Available

OPERA

1.50e-04 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

14.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

14.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.24

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.51e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.51e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.62

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

58.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

166 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

166 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

117 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.12e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.76e-01 (1)

- - - -

days

Bioconcentration Factor

-

16.8 (3)

-

20.0

-

7.94 to 22.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

117 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

117 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.12e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.12e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.76e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.76e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.8 (3)

20.0

7.94 to 22.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

20.0

Not Available

Available

TEST

22.5

TEST Report

Not Available

OPERA

7.94

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3,4,6,7,11b-Hexahydro-2H-pyrazino[2,1-a]isoquinoline--hydrogen chloride (1/2)
2H-Pyrazino[2,1-a]isoquinoline, 1,3,4,6,7,11b-hexahydro-, hydrochloride (1:2)
5260-46-8 Active CAS-RN
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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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