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3-Amino-6-(hydroxy(oxido)amino)-2H-chromen-2-one
79892-85-6 | DTXSID50229946

Searched by CAS-RN: Found 1 result for '79892-85-6'.

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Intrinsic Properties

Molecular Formula: C9H6N2O4

Average Mass: 206.157 g/mol

Monoisotopic Mass: 206.032757 g/mol

Structural Identifiers

IUPAC Name: 3-Amino-6-nitro-2H-1-benzopyran-2-one

SMILES: NC1=CC2=C(OC1=O)C=CC(=C2)[N+]([O-])=O

InChI String: InChI=1S/C9H6N2O4/c10-7-4-5-3-6(11(13)14)1-2-8(5)15-9(7)12/h1-4H,10H2

InChIKey: JQARZSMORFTYHY-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/DTXSID50229946 (accessed May 21, 2018), 3-Amino-6-(hydroxy(oxido)amino)-2H-chromen-2-one

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

-

8.30e-01 (5)

-

6.56e-01

-

-0.0800 to 1.97

-

Water Solubility

-

2.55e-01 (4)

-

2.59e-02

-

1.63e-03 to 9.66e-01

mol/L

Density

-

1.46 (2)

-

1.46

-

1.40 to 1.53

g/cm^3

Flash Point

-

208 (2)

-

208

-

187 to 229

°C

Melting Point

-

173 (4)

-

163

-

144 to 223

°C

Boiling Point

-

368 (5)

-

357

-

319 to 454

°C

Surface Tension

-

69.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.53e-08 (3)

-

1.93e-08

-

8.09e-09 to 1.39e-07

mmHg

Viscosity

-

16.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.06 (1)

- - - - -

Henry's Law

-

5.29e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

49.9 (1)

- - - -

cm^3

Molar Volume

-

135 (1)

- - - -

cm^3

Polarizability

-

19.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.30e-01 (5)

6.56e-01

-0.0800 to 1.97

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.0800

Not Available

Not Available

NICEATM

2.12e-01

Not Available

Available

ACD/Labs Consensus

1.39

Not Available

Not Available

ACD/Labs

1.97

Not Available

Not Available

OPERA

6.56e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.55e-01 (4)

2.59e-02

1.63e-03 to 9.66e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.66e-01 mol/L

Not Available

Not Available

NICEATM

5.01e-02 mol/L

Not Available

Available

OPERA

1.63e-03 mol/L

OPERA Model Report

Available

TEST

1.63e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.46 (2)

1.46

1.40 to 1.53

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53 g/cm^3

Not Available

Not Available

TEST

1.40 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

208 (2)

208

187 to 229

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

229 °C

Not Available

Not Available

TEST

187 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

173 (4)

163

144 to 223

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

144 °C

Not Available

Not Available

NICEATM

223 °C

Not Available

Available

OPERA

148 °C

OPERA Model Report

Available

TEST

177 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

368 (5)

357

319 to 454

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

384 °C

Not Available

Not Available

NICEATM

324 °C

Not Available

Available

ACD/Labs

454 °C

Not Available

Not Available

OPERA

319 °C

OPERA Model Report

Available

TEST

357 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

69.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.53e-08 (3)

1.93e-08

8.09e-09 to 1.39e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.39e-07 mmHg

Not Available

Available

ACD/Labs

1.93e-08 mmHg

Not Available

Not Available

OPERA

8.09e-09 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

16.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

16.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.06

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.29e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.29e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

49.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

135 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

135 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

195 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.12e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.99e-02 (1)

- - - -

days

Bioconcentration Factor

-

4.68 (2)

-

4.68

-

4.24 to 5.12

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

195 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

195 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.12e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.12e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.99e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.99e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.68 (2)

4.68

4.24 to 5.12

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.24

Not Available

Available

OPERA

5.12

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3-Amino-6-(hydroxy(oxido)amino)-2H-chromen-2-one
3-Amino-6-nitro-2H-1-benzopyran-2-one
2H-1-Benzopyran-2-one, 3-amino-6-nitro-
79892-85-6 Active CAS-RN
NSC 359702
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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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