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1H,5H-Benzo(ij)quinolizine, 2,3,6,7-tetrahydro-9-methoxy-, hydrochloride
101077-24-1 | DTXSID30143717

Searched by CAS-RN: Found 1 result for '101077-24-1'.

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Intrinsic Properties

Molecular Formula: C13H18ClNO

Average Mass: 239.74 g/mol

Monoisotopic Mass: 239.107692 g/mol

Structural Identifiers

IUPAC Name: 9-Methoxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline--hydrogen chloride (1/1)

SMILES: Cl.COC1=CC2=C3N(CCCC3=C1)CCC2

InChI String: InChI=1S/C13H17NO.ClH/c1-15-12-8-10-4-2-6-14-7-3-5-11(9-12)13(10)14;/h8-9H,2-7H2,1H3;1H

InChIKey: XPUFGXGSOMMLOM-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/DTXSID30143717 (accessed June 19, 2018), 1H,5H-Benzo(ij)quinolizine, 2,3,6,7-tetrahydro-9-methoxy-, hydrochloride

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

-

3.15 (4)

-

3.14

-

2.74 to 3.58

-

Water Solubility

-

1.44e-03 (3)

-

1.21e-03

-

5.77e-05 to 3.04e-03

mol/L

Density

-

1.12 (2)

-

1.12

-

1.11 to 1.14

g/cm^3

Flash Point

-

133 (2)

-

133

-

111 to 155

°C

Melting Point

-

119 (3)

-

91.2

-

81.8 to 184

°C

Boiling Point

-

319 (4)

-

307

-

287 to 375

°C

Surface Tension

-

46.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

136 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

8.31e-05 (4)

-

6.45e-05

-

8.08e-06 to 1.95e-04

mmHg

Viscosity

-

11.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.54 (1)

- - - - -

Henry's Law

-

2.09e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

60.7 (1)

- - - -

cm^3

Molar Volume

-

179 (1)

- - - -

cm^3

Polarizability

-

24.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.15 (4)

3.14

2.74 to 3.58

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.74

Not Available

Available

ACD/Labs Consensus

3.22

Not Available

Not Available

ACD/Labs

3.06

Not Available

Not Available

OPERA

3.58

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.44e-03 (3)

1.21e-03

5.77e-05 to 3.04e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.77e-05 mol/L

Not Available

Available

TEST

3.04e-03 mol/L

TEST Report

Not Available

OPERA

1.21e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.12 (2)

1.12

1.11 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

133 (2)

133

111 to 155

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

111 °C

Not Available

Not Available

TEST

155 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

119 (3)

91.2

81.8 to 184

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

81.8 °C

Not Available

Available

TEST

91.2 °C

TEST Report

Not Available

OPERA

184 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

319 (4)

307

287 to 375

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

287 °C

Not Available

Available

ACD/Labs

375 °C

Not Available

Not Available

TEST

319 °C

TEST Report

Not Available

OPERA

295 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.1 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

136 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

136 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.31e-05 (4)

6.45e-05

8.08e-06 to 1.95e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.95e-04 mmHg

Not Available

Available

ACD/Labs

8.08e-06 mmHg

Not Available

Not Available

TEST

2.48e-05 mmHg

TEST Report

Not Available

OPERA

1.04e-04 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

11.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

11.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.54

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.09e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.09e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

60.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

179 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

179 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

759 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.44e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.37 (1)

- - - -

days

Bioconcentration Factor

-

991 (3)

-

71.1

-

30.6 to 2870

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

759 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

759 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.44e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.44e-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

2.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.37 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

991 (3)

71.1

30.6 to 2870

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2870

Not Available

Available

TEST

71.1

TEST Report

Not Available

OPERA

30.6

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H,5H-Benzo(ij)quinolizine, 2,3,6,7-tetrahydro-9-methoxy-, hydrochloride
9-Methoxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline--hydrogen chloride (1/1)
1H,5H-Benzo[ij]quinolizine, 2,3,6,7-tetrahydro-9-methoxy-, hydrochloride (1:1)
101077-24-1 Active CAS-RN
9-Methoxyjulolidine hydrochloride
2,3,6,7-Tetrahydro-9-methoxy-1H,5H-benzo(ij)quinolizine hydrochloride
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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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