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2-Aminoanthraquinone
117-79-3 | DTXSID6020068

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID6020068'.

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Intrinsic Properties

Molecular Formula: C14H9NO2

Average Mass: 223.231 g/mol

Monoisotopic Mass: 223.063329 g/mol

Structural Identifiers

IUPAC Name: 2-Aminoanthracene-9,10-dione

SMILES: NC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1

InChI String: InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2

InChIKey: XOGPDSATLSAZEK-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/DTXSID6020068 (accessed April 22, 2018), 2-Aminoanthraquinone

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

3.31 (1)

2.52 (5)

-

2.75

3.31

1.63 to 2.98

-

Water Solubility

7.30e-07 (1)

8.21e-06 (4)

-

7.02e-06

7.30e-07

1.66e-06 to 1.71e-05

mol/L

Density

-

1.37 (2)

-

1.37

-

1.36 to 1.38

g/cm^3

Flash Point

-

246 (2)

-

246

-

240 to 253

°C

Melting Point

298 (7)

236 (4)

295

254

293 to 305

161 to 274

°C

Boiling Point

-

402 (5)

-

392

-

357 to 473

°C

Surface Tension

-

67.7 (1)

- - - -

dyn/cm

Vapor Pressure

5.00e-11 (1)

1.67e-09 (4)

-

1.19e-09

5.00e-11

1.65e-10 to 4.12e-09

mmHg

Viscosity

-

20.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

9.87e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.71 (1)

- - - - -

Molar Refractivity

-

62.9 (1)

- - - -

cm^3

Molar Volume

-

161 (1)

- - - -

cm^3

Polarizability

-

24.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

3.31 (1)

-

3.31

Predicted

2.52 (5)

2.75

1.63 to 2.98

Experimental

Source

Result

PhysPropNCCT

3.31

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.43

Not Available

Not Available

NICEATM

1.63

Not Available

Available

ACD/Labs Consensus

2.84

Not Available

Not Available

ACD/Labs

2.75

Not Available

Not Available

OPERA

2.98

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

7.30e-07 (1)

-

7.30e-07

Predicted

8.21e-06 (4)

7.02e-06

1.66e-06 to 1.71e-05

Experimental

Source

Result

PhysPropNCCT

7.30e-07 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.71e-05 mol/L

Not Available

Not Available

NICEATM

1.18e-05 mol/L

Not Available

Available

TEST

1.66e-06 mol/L

TEST Report

Not Available

OPERA

2.25e-06 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.37 (2)

1.37

1.36 to 1.38

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.38 g/cm^3

Not Available

Not Available

TEST

1.36 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

246 (2)

246

240 to 253

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

240 °C

Not Available

Not Available

TEST

253 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

298 (7)

295

293 to 305

Predicted

236 (4)

254

161 to 274

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

402 (5)

392

357 to 473

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

406 °C

Not Available

Not Available

NICEATM

357 °C

Not Available

Available

ACD/Labs

473 °C

Not Available

Not Available

TEST

392 °C

TEST Report

Not Available

OPERA

381 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

67.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

67.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

5.00e-11 (1)

-

5.00e-11

Predicted

1.67e-09 (4)

1.19e-09

1.65e-10 to 4.12e-09

Experimental

Source

Result

PhysPropNCCT

5.00e-11 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.86e-09 mmHg

Not Available

Available

ACD/Labs

4.12e-09 mmHg

Not Available

Not Available

TEST

5.22e-10 mmHg

TEST Report

Not Available

OPERA

1.65e-10 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

20.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

20.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.87e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.87e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

62.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

161 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

161 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3400 (2)

-

3400

-

2490 to 4310

L/kg

Atmos. Hydroxylation Rate

-

7.57e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

39.7 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

8.71e-02 (1)

1.12e-01 (1)

- - - -

days

Bioaccumulation Factor

-

31.5 (1)

- - - - -

Bioconcentration Factor

32.4 (1)

36.2 (5)

-

31.5

32.4

18.4 to 52.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3400 (2)

3400

2490 to 4310

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4310 L/kg

Not Available

Not Available

OPERA

2490 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.57e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.57e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

39.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

39.7 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental

8.71e-02 (1)

-

-
Predicted

1.12e-01 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

8.71e-02 days

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.12e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

31.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

31.5

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental

32.4 (1)

-

32.4

Predicted

36.2 (5)

31.5

18.4 to 52.8

Experimental

Source

Result

PhysPropNCCT

32.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

31.5

Not Available

Not Available

EPISUITE

18.4

Not Available

Not Available

NICEATM

26.1

Not Available

Available

TEST

52.0

TEST Report

Not Available

OPERA

52.8

OPERA Model Report

Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Aminoanthraquinone
2-Aminoanthracene-9,10-dione
9,10-Anthracenedione, 2-amino-
117-79-3 Active CAS-RN
9,10-Anthracenedione, 2-amino-
Aminoanthraquinone
2-Amino-9,10-anthraquinone
beta-Anthraquinonylamine
EINECS 204-208-4
NCI-C01876
NSC 5
UNII-65Z03V2Z09 FDA Registry Number
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Toxics Release Inventory


National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

4406th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.20e-07

2.70e-05

Ages 12-19

1.96e-07

8.93e-06

Ages 20-65

1.75e-07

1.34e-05

Ages 65+

1.46e-07

1.03e-05

BMI > 30

1.50e-07

1.12e-05

BMI < 30

1.80e-07

1.24e-05

Repro. Age Females

1.32e-07

1.72e-05

Females

1.13e-07

1.17e-05

Males

1.40e-07

8.87e-06

Total

1.55e-07

9.23e-06

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