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9,10-Anthracenedione, 1,4-diamino-2-chloro-3-(2-phenoxyethoxy)-
41312-86-1 | DTXSID4068298

Searched by CAS-RN: Found 1 result for '41312-86-1'.

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Intrinsic Properties

Molecular Formula: C22H17ClN2O4

Average Mass: 408.84 g/mol

Monoisotopic Mass: 408.087685 g/mol

Structural Identifiers

IUPAC Name: 1,4-Diamino-2-chloro-3-(2-phenoxyethoxy)anthracene-9,10-dione

SMILES: NC1=C(Cl)C(OCCOC2=CC=CC=C2)=C(N)C2=C1C(=O)C1=CC=CC=C1C2=O

InChI String: InChI=1S/C22H17ClN2O4/c23-17-18(24)15-16(21(27)14-9-5-4-8-13(14)20(15)26)19(25)22(17)29-11-10-28-12-6-2-1-3-7-12/h1-9H,10-11,24-25H2

InChIKey: ZRPSVURUZDPMCA-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/DTXSID4068298 (accessed July 23, 2018), 9,10-Anthracenedione, 1,4-diamino-2-chloro-3-(2-phenoxyethoxy)-

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

-

4.73 (5)

-

5.08

-

2.61 to 6.27

-

Water Solubility

-

2.24e-05 (4)

-

1.61e-07

-

8.16e-09 to 8.94e-05

mol/L

Density

-

1.47 (2)

-

1.47

-

1.44 to 1.50

g/cm^3

Flash Point

-

347 (2)

-

347

-

325 to 370

°C

Melting Point

-

228 (4)

-

228

-

195 to 259

°C

Boiling Point

-

523 (5)

-

568

-

334 to 689

°C

Surface Tension

-

69.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.20e-10 (4)

-

2.11e-13

-

0.0 to 8.80e-10

mmHg

LogKoa: Octanol-Air

-

9.64 (1)

- - - - -

Henry's Law

-

1.47e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.70 (1)

- - - - -

Molar Refractivity

-

110 (1)

- - - -

cm^3

Molar Volume

-

284 (1)

- - - -

cm^3

Polarizability

-

43.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.73 (5)

5.08

2.61 to 6.27

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.62

Not Available

Not Available

NICEATM

2.61

Not Available

Available

ACD/Labs Consensus

5.08

Not Available

Not Available

ACD/Labs

6.27

Not Available

Not Available

OPERA

4.10

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.24e-05 (4)

1.61e-07

8.16e-09 to 8.94e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.16e-09 mol/L

Not Available

Not Available

NICEATM

2.53e-07 mol/L

Not Available

Available

OPERA

8.94e-05 mol/L

OPERA Model Report

Available

TEST

6.87e-08 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.47 (2)

1.47

1.44 to 1.50

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.44 g/cm^3

Not Available

Not Available

TEST

1.50 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

347 (2)

347

325 to 370

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

370 °C

Not Available

Not Available

TEST

325 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

228 (4)

228

195 to 259

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

259 °C

Not Available

Not Available

NICEATM

195 °C

Not Available

Available

OPERA

218 °C

OPERA Model Report

Available

TEST

239 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

523 (5)

568

334 to 689

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

599 °C

Not Available

Not Available

NICEATM

334 °C

Not Available

Available

ACD/Labs

689 °C

Not Available

Not Available

OPERA

422 °C

OPERA Model Report

Available

TEST

568 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

69.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.20e-10 (4)

2.11e-13

0.0 to 8.80e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.75e-15 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

8.80e-10 mmHg

OPERA Model Report

Available

TEST

4.17e-13 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.64

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.47e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.47e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.70

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

284 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

284 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

78000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.74e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

41.6 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.75e-01 (1)

- - - -

days

Bioconcentration Factor

-

24.9 (3)

-

25.3

-

15.3 to 34.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

78000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

78000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

41.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.6 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.75e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

24.9 (3)

25.3

15.3 to 34.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

15.3

Not Available

Available

OPERA

25.3

OPERA Model Report

Available

TEST

34.1

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
9,10-Anthracenedione, 1,4-diamino-2-chloro-3-(2-phenoxyethoxy)-
1,4-Diamino-2-chloro-3-(2-phenoxyethoxy)anthracene-9,10-dione
41312-86-1 Active CAS-RN
EINECS 255-309-5
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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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