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Benzamide, N-(1-amino-2-anthraquinonyl)-
65894-77-1 | DTXSID60216100

Searched by CAS-RN: Found 1 result for '65894-77-1'.

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Intrinsic Properties

Molecular Formula: C21H14N2O3

Average Mass: 342.354 g/mol

Monoisotopic Mass: 342.100442 g/mol

Structural Identifiers

IUPAC Name: N-(1-Amino-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzamide

SMILES: NC1=C(NC(=O)C2=CC=CC=C2)C=CC2=C1C(=O)C1=CC=CC=C1C2=O

InChI String: InChI=1S/C21H14N2O3/c22-18-16(23-21(26)12-6-2-1-3-7-12)11-10-15-17(18)20(25)14-9-5-4-8-13(14)19(15)24/h1-11H,22H2,(H,23,26)

InChIKey: MVHHOZOFGMVJFK-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/DTXSID60216100 (accessed June 21, 2018), Benzamide, N-(1-amino-2-anthraquinonyl)-

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

-

3.44 (5)

-

3.74

-

1.70 to 4.53

-

Water Solubility

-

1.39e-05 (4)

-

2.07e-07

-

6.64e-08 to 5.52e-05

mol/L

Density

-

1.42 (2)

-

1.42

-

1.41 to 1.43

g/cm^3

Flash Point

-

276 (2)

-

276

-

268 to 283

°C

Melting Point

-

255 (4)

-

250

-

224 to 295

°C

Boiling Point

-

474 (5)

-

520

-

334 to 598

°C

Surface Tension

-

75.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.17e-10 (4)

-

3.44e-11

-

1.52e-13 to 7.98e-10

mmHg

LogKoa: Octanol-Air

-

9.60 (1)

- - - - -

Henry's Law

-

2.86e-12 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.75 (1)

- - - - -

Molar Refractivity

-

97.5 (1)

- - - -

cm^3

Molar Volume

-

240 (1)

- - - -

cm^3

Polarizability

-

38.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.44 (5)

3.74

1.70 to 4.53

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.53

Not Available

Not Available

NICEATM

1.70

Not Available

Available

ACD/Labs Consensus

3.74

Not Available

Not Available

ACD/Labs

4.08

Not Available

Not Available

OPERA

3.13

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.39e-05 (4)

2.07e-07

6.64e-08 to 5.52e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.10e-07 mol/L

Not Available

Not Available

NICEATM

6.64e-08 mol/L

Not Available

Available

OPERA

5.52e-05 mol/L

OPERA Model Report

Available

TEST

2.04e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.42 (2)

1.42

1.41 to 1.43

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.43 g/cm^3

Not Available

Not Available

TEST

1.41 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

276 (2)

276

268 to 283

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

268 °C

Not Available

Not Available

TEST

283 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

255 (4)

250

224 to 295

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

258 °C

Not Available

Not Available

NICEATM

295 °C

Not Available

Available

OPERA

224 °C

OPERA Model Report

Available

TEST

242 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

474 (5)

520

334 to 598

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

598 °C

Not Available

Not Available

NICEATM

334 °C

Not Available

Available

ACD/Labs

520 °C

Not Available

Not Available

OPERA

379 °C

OPERA Model Report

Available

TEST

538 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

75.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

75.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.17e-10 (4)

3.44e-11

1.52e-13 to 7.98e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.52e-13 mmHg

Not Available

Available

ACD/Labs

6.49e-11 mmHg

Not Available

Not Available

OPERA

7.98e-10 mmHg

OPERA Model Report

Available

TEST

3.85e-12 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.60

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.86e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.86e-12 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.75

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

97.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

97.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

240 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

240 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

409 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

41.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.91e-01 (1)

- - - -

days

Bioconcentration Factor

-

12.9 (3)

-

16.9

-

1.86e-01 to 21.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

409 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

409 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

41.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.91e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.91e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

12.9 (3)

16.9

1.86e-01 to 21.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.86e-01

Not Available

Available

OPERA

21.6

OPERA Model Report

Available

TEST

16.9

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzamide, N-(1-amino-2-anthraquinonyl)-
N-(1-Amino-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzamide
Benzamide, N-(1-amino-9,10-dihydro-9,10-dioxo-2-anthracenyl)-
65894-77-1 Active CAS-RN
4-14-00-00457 Beilstein Registry Number
1-Amino-2-benzoylaminoanthraquinone
Anthraquinone, 1-amino-2-benzamido-
BRN 3438543
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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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