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Dibenz(a,h)anthracene, 6-fluoro-
1764-39-2 | DTXSID50170121

Searched by CAS-RN: Found 1 result for '1764-39-2'.

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Intrinsic Properties

Molecular Formula: C22H13F

Average Mass: 296.344 g/mol

Monoisotopic Mass: 296.100129 g/mol

Structural Identifiers

IUPAC Name: 6-Fluorobenzo[k]tetraphene

SMILES: FC1=CC2=CC=CC=C2C2=C1C=C1C(C=CC3=CC=CC=C13)=C2

InChI String: InChI=1S/C22H13F/c23-22-12-15-6-2-4-8-18(15)20-11-16-10-9-14-5-1-3-7-17(14)19(16)13-21(20)22/h1-13H

InChIKey: ZVPJORXGYQZBIO-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/DTXSID50170121 (accessed April 25, 2018), Dibenz(a,h)anthracene, 6-fluoro-

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

-

6.57 (5)

-

6.91

-

4.91 to 7.19

-

Water Solubility

-

2.87e-08 (4)

-

1.92e-08

-

4.35e-09 to 7.19e-08

mol/L

Density

-

1.30 (2)

-

1.30

-

1.29 to 1.31

g/cm^3

Flash Point

-

238 (2)

-

238

-

236 to 240

°C

Melting Point

-

224 (4)

-

220

-

182 to 272

°C

Boiling Point

-

490 (5)

-

496

-

437 to 527

°C

Surface Tension

-

56.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

127 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.87e-08 (4)

-

3.77e-10

-

1.11e-10 to 3.14e-07

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

4.51e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.79 (1)

- - - - -

Molar Refractivity

-

97.6 (1)

- - - -

cm^3

Molar Volume

-

230 (1)

- - - -

cm^3

Polarizability

-

38.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.57 (5)

6.91

4.91 to 7.19

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.90

Not Available

Not Available

NICEATM

4.91

Not Available

Available

ACD/Labs Consensus

6.91

Not Available

Not Available

ACD/Labs

7.19

Not Available

Not Available

OPERA

6.94

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.87e-08 (4)

1.92e-08

4.35e-09 to 7.19e-08

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.35e-09 mol/L

Not Available

Not Available

NICEATM

2.29e-08 mol/L

Not Available

Available

OPERA

7.19e-08 mol/L

OPERA Model Report

Available

TEST

1.55e-08 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.30 (2)

1.30

1.29 to 1.31

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.29 g/cm^3

Not Available

Not Available

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

238 (2)

238

236 to 240

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

236 °C

Not Available

Not Available

TEST

240 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

224 (4)

220

182 to 272

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

182 °C

Not Available

Not Available

NICEATM

209 °C

Not Available

Available

OPERA

272 °C

OPERA Model Report

Available

TEST

232 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

490 (5)

496

437 to 527

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

467 °C

Not Available

Not Available

NICEATM

437 °C

Not Available

Available

ACD/Labs

527 °C

Not Available

Not Available

OPERA

496 °C

OPERA Model Report

Available

TEST

525 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.1 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

127 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.87e-08 (4)

3.77e-10

1.11e-10 to 3.14e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.14e-07 mmHg

Not Available

Available

ACD/Labs

1.11e-10 mmHg

Not Available

Not Available

OPERA

6.32e-10 mmHg

OPERA Model Report

Available

TEST

1.22e-10 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

4.51e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.51e-07 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

97.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

97.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

230 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

230 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1230000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.08e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

56.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.28e-01 (1)

- - - -

days

Bioconcentration Factor

-

1320 (3)

-

705

-

342 to 2910

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1230000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1230000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.08e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.08e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

56.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

56.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.28e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.28e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1320 (3)

705

342 to 2910

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2910

Not Available

Available

OPERA

705

OPERA Model Report

Available

TEST

342

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dibenz(a,h)anthracene, 6-fluoro-
6-Fluorobenzo[k]tetraphene
Dibenz[a,h]anthracene, 6-fluoro-
1764-39-2 Active CAS-RN
BRN 2564121
4-Fluoro-1,2:5,6-dibenzanthracene
6-Fluorodibenz(a,h)anthracene
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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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