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9,10-Anthracenedione, 1,4-bis(pentylamino)-
2646-15-3 | DTXSID8062573

Searched by CAS-RN: Found 1 result for '2646-15-3'.

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Intrinsic Properties

Molecular Formula: C24H30N2O2

Average Mass: 378.516 g/mol

Monoisotopic Mass: 378.230728 g/mol

Structural Identifiers

IUPAC Name: 1,4-Bis(pentylamino)anthracene-9,10-dione

SMILES: CCCCCNC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(NCCCCC)C=C1

InChI String: InChI=1S/C24H30N2O2/c1-3-5-9-15-25-19-13-14-20(26-16-10-6-4-2)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h7-8,11-14,25-26H,3-6,9-10,15-16H2,1-2H3

InChIKey: RHGBRYSELHPAFL-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/DTXSID8062573 (accessed June 23, 2018), 9,10-Anthracenedione, 1,4-bis(pentylamino)-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

6.24 (5)

-

5.99

-

4.60 to 8.18

-

Water Solubility

-

5.50e-07 (4)

-

9.50e-08

-

8.74e-11 to 2.01e-06

mol/L

Density

-

1.17 (2)

-

1.17

-

1.15 to 1.18

g/cm^3

Flash Point

-

210 (2)

-

210

-

180 to 241

°C

Melting Point

-

187 (4)

-

184

-

158 to 223

°C

Boiling Point

-

464 (5)

-

468

-

339 to 586

°C

Surface Tension

-

52.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.22e-09 (4)

-

3.74e-12

-

1.03e-13 to 8.85e-09

mmHg

LogKoa: Octanol-Air

-

9.61 (1)

- - - - -

Henry's Law

-

1.75e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

115 (1)

- - - -

cm^3

Molar Volume

-

330 (1)

- - - -

cm^3

Polarizability

-

45.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.24 (5)

5.99

4.60 to 8.18

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.18

Not Available

Not Available

NICEATM

4.60

Not Available

Available

ACD/Labs Consensus

6.99

Not Available

Not Available

ACD/Labs

5.99

Not Available

Not Available

OPERA

5.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.50e-07 (4)

9.50e-08

8.74e-11 to 2.01e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.74e-11 mol/L

Not Available

Not Available

NICEATM

1.14e-07 mol/L

Not Available

Available

TEST

7.57e-08 mol/L

TEST Report

Not Available

OPERA

2.01e-06 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.17 (2)

1.17

1.15 to 1.18

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.15 g/cm^3

Not Available

Not Available

TEST

1.18 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

210 (2)

210

180 to 241

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

180 °C

Not Available

Not Available

TEST

241 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

187 (4)

184

158 to 223

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

223 °C

Not Available

Not Available

NICEATM

158 °C

Not Available

Available

TEST

205 °C

TEST Report

Not Available

OPERA

162 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

464 (5)

468

339 to 586

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

523 °C

Not Available

Not Available

NICEATM

339 °C

Not Available

Available

ACD/Labs

586 °C

Not Available

Not Available

TEST

468 °C

TEST Report

Not Available

OPERA

402 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

52.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.22e-09 (4)

3.74e-12

1.03e-13 to 8.85e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.79e-12 mmHg

Not Available

Available

ACD/Labs

1.03e-13 mmHg

Not Available

Not Available

TEST

2.68e-12 mmHg

TEST Report

Not Available

OPERA

8.85e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.61

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.75e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

115 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

330 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

330 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

45.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

73200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.04e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.47e-01 (1)

- - - -

days

Bioconcentration Factor

-

79.8 (3)

-

51.1

-

4.20e-02 to 188

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

73200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

73200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.04e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.04e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

13.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.47e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.47e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

79.8 (3)

51.1

4.20e-02 to 188

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.20e-02

Not Available

Available

TEST

51.1

TEST Report

Not Available

OPERA

188

OPERA Model Report

Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
9,10-Anthracenedione, 1,4-bis(pentylamino)-
1,4-Bis(pentylamino)anthracene-9,10-dione
2646-15-3 Active CAS-RN
C.I. Solvent Blue 14
1,4-Di(amylamino)anthraquinone
EINECS 220-161-2
Ext. D and C Blue No. 5
NSC 326210
Oil blue N
Solvent Blue 14
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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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