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Pronuciferine, (-)-
16654-37-8 | DTXSID10168120

Searched by CAS-RN: Found 1 result for '16654-37-8'.

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Intrinsic Properties

Molecular Formula: C19H23NO3

Average Mass: 313.397 g/mol

Monoisotopic Mass: 313.167794 g/mol

Structural Identifiers

IUPAC Name: (8'aS)-5',6'-Dimethoxy-1'-methyl-2',3',3'a,8',8'a,8'b-hexahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

SMILES: COC1=CC2CCN(C)[C@H]3CC4(C=CC(=O)C=C4)C(C23)=C1OC

InChI String: InChI=1S/C19H23NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,12,14,16H,6,9,11H2,1-3H3/t12?,14-,16?/m0/s1

InChIKey: YOSRJESCLFDWNU-UGWHAMFMSA-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/DTXSID10168120 (accessed July 21, 2018), Pronuciferine, (-)-

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

-

1.59 (5)

-

1.42

-

1.27 to 2.04

-

Water Solubility

-

2.65e-03 (4)

-

4.18e-04

-

2.33e-04 to 9.53e-03

mol/L

Density

-

1.21 (2)

-

1.21

-

1.20 to 1.22

g/cm^3

Flash Point

-

236 (2)

-

236

-

202 to 270

°C

Melting Point

-

142 (4)

-

152

-

100 to 164

°C

Boiling Point

-

398 (5)

-

403

-

312 to 522

°C

Surface Tension

-

43.8 (2)

-

43.8

-

40.0 to 47.6

dyn/cm

Vapor Pressure

-

4.40e-08 (4)

-

4.75e-08

-

5.24e-11 to 8.08e-08

mmHg

LogKoa: Octanol-Air

-

9.68 (1)

- - - - -

Henry's Law

-

9.89e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

88.2 (1)

- - - -

cm^3

Molar Volume

-

257 (1)

- - - -

cm^3

Polarizability

-

35.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.59 (5)

1.42

1.27 to 2.04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.81

Not Available

Not Available

NICEATM

1.42

Not Available

Available

ACD/Labs Consensus

2.04

Not Available

Not Available

ACD/Labs

1.41

Not Available

Not Available

OPERA

1.27

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.65e-03 (4)

4.18e-04

2.33e-04 to 9.53e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.53e-03 mol/L

Not Available

Not Available

NICEATM

2.33e-04 mol/L

Not Available

Available

OPERA

5.88e-04 mol/L

OPERA Model Report

Available

TEST

2.48e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.21 (2)

1.21

1.20 to 1.22

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

236 (2)

236

202 to 270

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

270 °C

Not Available

Not Available

TEST

202 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

142 (4)

152

100 to 164

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

164 °C

Not Available

Not Available

NICEATM

156 °C

Not Available

Available

TEST

149 °C

TEST Report

Not Available

OPERA

100 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

398 (5)

403

312 to 522

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

403 °C

Not Available

Not Available

NICEATM

312 °C

Not Available

Available

ACD/Labs

522 °C

Not Available

Not Available

TEST

409 °C

TEST Report

Not Available

OPERA

342 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.8 (2)

43.8

40.0 to 47.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.6 dyn/cm

Not Available

Not Available

TEST

40.0 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.40e-08 (4)

4.75e-08

5.24e-11 to 8.08e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.08e-08 mmHg

Not Available

Available

ACD/Labs

5.24e-11 mmHg

Not Available

Not Available

TEST

3.07e-08 mmHg

TEST Report

Not Available

OPERA

6.43e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.68

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.89e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.89e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

88.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

88.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

257 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

257 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

35.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3920 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.21e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.45 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.86 (1)

- - - -

days

Bioconcentration Factor

-

16.1 (3)

-

6.60

-

1.06 to 40.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3920 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3920 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.21e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.21e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.45 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.86 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.1 (3)

6.60

1.06 to 40.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.06

Not Available

Available

TEST

40.7

TEST Report

Not Available

OPERA

6.60

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pronuciferine, (-)-
(8'aS)-5',6'-Dimethoxy-1'-methyl-2',3',3'a,8',8'a,8'b-hexahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one
Spiro[cyclohexa-2,5-diene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',3'a,8',8'a,8'b-hexahydro-5',6'-dimethoxy-1'-methyl-, (8'aS)-
16654-37-8 Active CAS-RN
UNII-RPT0IU7P8P 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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