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2-Aminochrysene
789-47-9 | DTXSID60229371

Searched by CAS-RN: Found 1 result for '789-47-9'.

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Intrinsic Properties

Molecular Formula: C18H13N

Average Mass: 243.309 g/mol

Monoisotopic Mass: 243.104799 g/mol

Structural Identifiers

IUPAC Name: Chrysen-2-amine

SMILES: NC1=CC2=C(C=C1)C1=C(C=C2)C2=CC=CC=C2C=C1

InChI String: InChI=1S/C18H13N/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11H,19H2

InChIKey: KSDIHKMNSYWRFB-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/DTXSID60229371 (accessed May 21, 2018), 2-Aminochrysene

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

-

4.33 (5)

-

4.60

-

2.96 to 4.85

-

Water Solubility

-

4.91e-06 (4)

-

8.82e-07

-

6.15e-07 to 1.73e-05

mol/L

Density

-

1.26 (2)

-

1.26

-

1.25 to 1.26

g/cm^3

Flash Point

-

271 (2)

-

271

-

252 to 291

°C

Melting Point

-

179 (4)

-

172

-

156 to 217

°C

Boiling Point

-

465 (5)

-

442

-

433 to 509

°C

Surface Tension

-

62.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

134 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.04e-08 (4)

-

3.30e-09

-

2.16e-10 to 1.55e-07

mmHg

LogKoa: Octanol-Air

-

10.8 (1)

- - - - -

Henry's Law

-

7.26e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.81 (1)

- - - - -

Molar Refractivity

-

84.0 (1)

- - - -

cm^3

Molar Volume

-

194 (1)

- - - -

cm^3

Polarizability

-

33.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.33 (5)

4.60

2.96 to 4.85

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.60

Not Available

Not Available

NICEATM

2.96

Not Available

Available

ACD/Labs Consensus

4.85

Not Available

Not Available

ACD/Labs

4.63

Not Available

Not Available

OPERA

4.59

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.91e-06 (4)

8.82e-07

6.15e-07 to 1.73e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.61e-07 mol/L

Not Available

Not Available

NICEATM

1.73e-05 mol/L

Not Available

Available

OPERA

8.03e-07 mol/L

OPERA Model Report

Available

TEST

6.15e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.26 (2)

1.26

1.25 to 1.26

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.25 g/cm^3

Not Available

Not Available

TEST

1.26 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

271 (2)

271

252 to 291

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

291 °C

Not Available

Not Available

TEST

252 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

179 (4)

172

156 to 217

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

168 °C

Not Available

Not Available

NICEATM

217 °C

Not Available

Available

OPERA

156 °C

OPERA Model Report

Available

TEST

175 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

465 (5)

442

433 to 509

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

442 °C

Not Available

Not Available

NICEATM

437 °C

Not Available

Available

ACD/Labs

507 °C

Not Available

Not Available

OPERA

433 °C

OPERA Model Report

Available

TEST

509 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

62.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

134 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.04e-08 (4)

3.30e-09

2.16e-10 to 1.55e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.55e-07 mmHg

Not Available

Available

ACD/Labs

2.16e-10 mmHg

Not Available

Not Available

OPERA

2.71e-09 mmHg

OPERA Model Report

Available

TEST

3.90e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.8

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.26e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.26e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.81

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

84.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

194 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

194 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

160000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.78e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

42.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.29 (1)

- - - -

days

Bioconcentration Factor

-

187 (3)

-

135

-

87.3 to 338

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

160000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

160000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.78e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

42.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

42.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.29 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

187 (3)

135

87.3 to 338

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

87.3

Not Available

Available

OPERA

338

OPERA Model Report

Available

TEST

135

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Aminochrysene
Chrysen-2-amine
2-Chrysenamine
789-47-9 Active CAS-RN
BRN 2806929
EINECS 212-334-6
NSC 14764
UNII-S00XF35AE0 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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