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Azuleno(4,5,6-cd)phenalene
64036-33-5 | DTXSID50214014

Searched by CAS-RN: Found 1 result for '64036-33-5'.

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Intrinsic Properties

Molecular Formula: C20H12

Average Mass: 252.316 g/mol

Monoisotopic Mass: 252.093900 g/mol

Structural Identifiers

IUPAC Name: Azuleno[4,5,6-cd]phenalene

SMILES: C1=CC2=CC=C3C=CC4=C5C(C=CC(C2=C1)=C35)=CC=C4

InChI String: InChI=1S/C20H12/c1-4-14-9-10-16-8-7-13-3-2-6-17(13)18-12-11-15(5-1)19(14)20(16)18/h1-12H

InChIKey: OWTKZLSJEJLURT-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/DTXSID50214014 (accessed May 21, 2018), Azuleno(4,5,6-cd)phenalene

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

-

4.81 (5)

-

4.82

-

3.73 to 5.64

-

Water Solubility

-

7.69e-08 (4)

-

8.88e-08

-

6.24e-09 to 1.24e-07

mol/L

Density

-

1.27 (2)

-

1.27

-

1.27 to 1.28

g/cm^3

Flash Point

-

299 (2)

-

299

-

235 to 364

°C

Melting Point

-

171 (4)

-

163

-

149 to 210

°C

Boiling Point

-

442 (5)

-

436

-

306 to 592

°C

Surface Tension

-

51.5 (2)

-

51.5

-

44.4 to 58.6

dyn/cm

Vapor Pressure

-

1.31e-07 (4)

-

1.35e-08

-

2.24e-13 to 4.97e-07

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

1.85e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.79 (1)

- - - - -

Molar Refractivity

-

83.3 (1)

- - - -

cm^3

Molar Volume

-

197 (1)

- - - -

cm^3

Polarizability

-

33.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.81 (5)

4.82

3.73 to 5.64

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.64

Not Available

Not Available

NICEATM

3.73

Not Available

Available

ACD/Labs Consensus

4.74

Not Available

Not Available

ACD/Labs

4.82

Not Available

Not Available

OPERA

5.10

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.69e-08 (4)

8.88e-08

6.24e-09 to 1.24e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.09e-07 mol/L

Not Available

Not Available

NICEATM

6.92e-08 mol/L

Not Available

Available

OPERA

1.24e-07 mol/L

OPERA Model Report

Available

TEST

6.24e-09 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.27 to 1.28

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

299 (2)

299

235 to 364

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

364 °C

Not Available

Not Available

TEST

235 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

171 (4)

163

149 to 210

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

149 °C

Not Available

Not Available

NICEATM

170 °C

Not Available

Available

OPERA

155 °C

OPERA Model Report

Available

TEST

210 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

442 (5)

436

306 to 592

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

395 °C

Not Available

Not Available

NICEATM

306 °C

Not Available

Available

ACD/Labs

592 °C

Not Available

Not Available

OPERA

436 °C

OPERA Model Report

Available

TEST

479 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

51.5 (2)

51.5

44.4 to 58.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.6 dyn/cm

Not Available

Not Available

TEST

44.4 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.31e-07 (4)

1.35e-08

2.24e-13 to 4.97e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.97e-07 mmHg

Not Available

Available

ACD/Labs

2.24e-13 mmHg

Not Available

Not Available

OPERA

2.13e-08 mmHg

OPERA Model Report

Available

TEST

5.69e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.85e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.85e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.79

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

83.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

83.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

197 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

197 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

465000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.88e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

101 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.09 (1)

- - - -

days

Bioconcentration Factor

-

14900000 (3)

-

1160

-

582 to 44700000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

465000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

465000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.88e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.88e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

101 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

101 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.09 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14900000 (3)

1160

582 to 44700000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

44700000

Not Available

Available

OPERA

1160

OPERA Model Report

Available

TEST

582

TEST Report

Not Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Azuleno(4,5,6-cd)phenalene
Azuleno[4,5,6-cd]phenalene
64036-33-5 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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