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Tribenzo(a,c,j)naphthacene
215-96-3 | DTXSID70175835

Searched by CAS-RN: Found 1 result for '215-96-3'.

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Intrinsic Properties

Molecular Formula: C30H18

Average Mass: 378.474 g/mol

Monoisotopic Mass: 378.140851 g/mol

Structural Identifiers

IUPAC Name: Tribenzo[a,c,j]tetracene

SMILES: C1=CC=C2C(C=CC3=CC4=CC5=C(C=C4C=C23)C2=CC=CC=C2C2=CC=CC=C52)=C1

InChI String: InChI=1S/C30H18/c1-2-8-23-19(7-1)13-14-20-15-21-17-29-26-11-5-3-9-24(26)25-10-4-6-12-27(25)30(29)18-22(21)16-28(20)23/h1-18H

InChIKey: SSUTVLAUGWQSDG-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/DTXSID70175835 (accessed July 22, 2018), Tribenzo(a,c,j)naphthacene

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

-

8.34 (5)

-

8.93

-

5.95 to 9.60

-

Water Solubility

-

1.98e-09 (4)

-

1.25e-09

-

1.60e-11 to 5.40e-09

mol/L

Density

-

1.32 (1)

- - - -

g/cm^3

Flash Point

-

344 (2)

-

344

-

327 to 361

°C

Melting Point

-

283 (4)

-

282

-

260 to 309

°C

Boiling Point

-

595 (5)

-

612

-

498 to 677

°C

Vapor Pressure

-

4.53e-10 (4)

-

2.71e-11

-

2.00e-17 to 1.76e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

2.45e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.34 (5)

8.93

5.95 to 9.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.05

Not Available

Not Available

NICEATM

5.95

Not Available

Available

ACD/Labs Consensus

8.93

Not Available

Not Available

ACD/Labs

9.60

Not Available

Not Available

OPERA

8.16

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.98e-09 (4)

1.25e-09

1.60e-11 to 5.40e-09

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.60e-11 mol/L

Not Available

Not Available

NICEATM

5.40e-09 mol/L

Not Available

Available

OPERA

1.29e-09 mol/L

OPERA Model Report

Available

TEST

1.21e-09 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

344 (2)

344

327 to 361

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

361 °C

Not Available

Not Available

TEST

327 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

283 (4)

282

260 to 309

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

265 °C

Not Available

Not Available

NICEATM

260 °C

Not Available

Available

OPERA

309 °C

OPERA Model Report

Available

TEST

298 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

595 (5)

612

498 to 677

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

612 °C

Not Available

Not Available

NICEATM

542 °C

Not Available

Available

ACD/Labs

677 °C

Not Available

Not Available

OPERA

498 °C

OPERA Model Report

Available

TEST

645 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.53e-10 (4)

2.71e-11

2.00e-17 to 1.76e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.76e-09 mmHg

Not Available

Available

ACD/Labs

2.00e-17 mmHg

Not Available

Not Available

OPERA

5.35e-11 mmHg

OPERA Model Report

Available

TEST

6.71e-13 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

2.45e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.45e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

86600 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.64e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

343 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.86 (1)

- - - -

days

Bioconcentration Factor

-

1730 (3)

-

1350

-

614 to 3220

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

86600 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

86600 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.64e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

343 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

343 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1730 (3)

1350

614 to 3220

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3220

Not Available

Available

OPERA

1350

OPERA Model Report

Available

TEST

614

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Tribenzo(a,c,j)naphthacene
Tribenzo[a,c,j]tetracene
Tribenzo[a,c,j]naphthacene
215-96-3 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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