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Benzo(a)pentacene
239-98-5 | DTXSID50178602

Searched by CAS-RN: Found 1 result for '239-98-5'.

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Intrinsic Properties

Molecular Formula: C26H16

Average Mass: 328.414 g/mol

Monoisotopic Mass: 328.125201 g/mol

Structural Identifiers

IUPAC Name: Benzo[a]pentacene

SMILES: C1=CC=C2C=C3C=C4C=C5C(C=CC6=CC=CC=C56)=CC4=CC3=CC2=C1

InChI String: InChI=1S/C26H16/c1-2-7-19-12-22-15-24-16-26-20(10-9-17-5-3-4-8-25(17)26)13-23(24)14-21(22)11-18(19)6-1/h1-16H

InChIKey: PLKNNIMJRPBOSW-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/DTXSID50178602 (accessed July 22, 2018), Benzo(a)pentacene

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

-

7.51 (5)

-

7.87

-

5.55 to 8.37

-

Water Solubility

-

3.34e-09 (4)

-

1.22e-09

-

3.73e-10 to 1.06e-08

mol/L

Density

-

1.27 (1)

- - - -

g/cm^3

Flash Point

-

306 (2)

-

306

-

298 to 315

°C

Melting Point

-

252 (4)

-

248

-

232 to 280

°C

Boiling Point

-

546 (5)

-

541

-

502 to 604

°C

Vapor Pressure

-

2.35e-09 (4)

-

2.69e-11

-

6.64e-14 to 9.34e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

3.61e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.51 (5)

7.87

5.55 to 8.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.87

Not Available

Not Available

NICEATM

5.55

Not Available

Available

ACD/Labs Consensus

7.82

Not Available

Not Available

ACD/Labs

8.37

Not Available

Not Available

OPERA

7.95

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.34e-09 (4)

1.22e-09

3.73e-10 to 1.06e-08

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.73e-10 mol/L

Not Available

Not Available

NICEATM

1.06e-08 mol/L

Not Available

Available

OPERA

1.44e-09 mol/L

OPERA Model Report

Available

TEST

1.00e-09 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

306 (2)

306

298 to 315

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

315 °C

Not Available

Not Available

TEST

298 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

252 (4)

248

232 to 280

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

232 °C

Not Available

Not Available

NICEATM

245 °C

Not Available

Available

OPERA

252 °C

OPERA Model Report

Available

TEST

280 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

546 (5)

541

502 to 604

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

541 °C

Not Available

Not Available

NICEATM

507 °C

Not Available

Available

ACD/Labs

604 °C

Not Available

Not Available

OPERA

502 °C

OPERA Model Report

Available

TEST

575 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.35e-09 (4)

2.69e-11

6.64e-14 to 9.34e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.34e-09 mmHg

Not Available

Available

ACD/Labs

6.64e-14 mmHg

Not Available

Not Available

OPERA

3.43e-11 mmHg

OPERA Model Report

Available

TEST

1.95e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.61e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.61e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

415000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.23e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

316 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.38 (1)

- - - -

days

Bioconcentration Factor

-

1600 (3)

-

781

-

624 to 3400

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

415000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

415000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.23e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.23e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

316 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

316 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.38 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1600 (3)

781

624 to 3400

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3400

Not Available

Available

OPERA

781

OPERA Model Report

Available

TEST

624

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzo(a)pentacene
Benzo[a]pentacene
239-98-5 Active CAS-RN
EINECS 205-951-7
Isohexaphene
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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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