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4H-1-Benzopyran-4-one, 3-amino-2-(3-amino-4-methoxyphenyl)-
187585-11-1 | DTXSID50172069

Searched by CAS-RN: Found 1 result for '187585-11-1'.

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Intrinsic Properties

Molecular Formula: C16H14N2O3

Average Mass: 282.299 g/mol

Monoisotopic Mass: 282.100442 g/mol

Structural Identifiers

IUPAC Name: 3-Amino-2-(3-amino-4-methoxyphenyl)-4H-1-benzopyran-4-one

SMILES: COC1=C(N)C=C(C=C1)C1=C(N)C(=O)C2=CC=CC=C2O1

InChI String: InChI=1S/C16H14N2O3/c1-20-13-7-6-9(8-11(13)17)16-14(18)15(19)10-4-2-3-5-12(10)21-16/h2-8H,17-18H2,1H3

InChIKey: HSRUZXHIEFFBHR-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/DTXSID50172069 (accessed July 19, 2018), 4H-1-Benzopyran-4-one, 3-amino-2-(3-amino-4-methoxyphenyl)-

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

-

1.95 (5)

-

1.74

-

1.06 to 3.59

-

Water Solubility

-

4.40e-02 (4)

-

5.41e-03

-

3.26e-05 to 1.65e-01

mol/L

Density

-

1.32 (1)

- - - -

g/cm^3

Flash Point

-

229 (2)

-

229

-

224 to 234

°C

Melting Point

-

217 (4)

-

208

-

192 to 261

°C

Boiling Point

-

418 (5)

-

451

-

326 to 479

°C

Vapor Pressure

-

1.17e-09 (4)

-

9.61e-10

-

3.64e-10 to 2.40e-09

mmHg

Viscosity

-

44.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.32 (1)

- - - - -

Henry's Law

-

3.59e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.95 (5)

1.74

1.06 to 3.59

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.02

Not Available

Not Available

NICEATM

1.33

Not Available

Available

ACD/Labs Consensus

1.74

Not Available

Not Available

ACD/Labs

1.06

Not Available

Not Available

OPERA

3.59

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.40e-02 (4)

5.41e-03

3.26e-05 to 1.65e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.06e-02 mol/L

Not Available

Not Available

NICEATM

1.65e-01 mol/L

Not Available

Available

OPERA

3.26e-05 mol/L

OPERA Model Report

Available

TEST

2.34e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

229 (2)

229

224 to 234

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

234 °C

Not Available

Not Available

TEST

224 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

217 (4)

208

192 to 261

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

192 °C

Not Available

Not Available

NICEATM

208 °C

Not Available

Available

OPERA

261 °C

OPERA Model Report

Available

TEST

208 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

418 (5)

451

326 to 479

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

456 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

479 °C

Not Available

Not Available

OPERA

377 °C

OPERA Model Report

Available

TEST

451 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.17e-09 (4)

9.61e-10

3.64e-10 to 2.40e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.01e-10 mmHg

Not Available

Available

ACD/Labs

2.40e-09 mmHg

Not Available

Not Available

OPERA

3.64e-10 mmHg

OPERA Model Report

Available

TEST

1.22e-09 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

44.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

44.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.32

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.59e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.59e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

526 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.21 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.31e-01 (1)

- - - -

days

Bioconcentration Factor

-

17.6 (3)

-

10.8

-

8.09e-01 to 41.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

526 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

526 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.21 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.31e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.31e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

17.6 (3)

10.8

8.09e-01 to 41.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.09e-01

Not Available

Available

OPERA

41.1

OPERA Model Report

Available

TEST

10.8

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4H-1-Benzopyran-4-one, 3-amino-2-(3-amino-4-methoxyphenyl)-
3-Amino-2-(3-amino-4-methoxyphenyl)-4H-1-benzopyran-4-one
187585-11-1 Active CAS-RN
3-Amino-2-(3-amino-4-methoxyphenyl)-4H-1-benzopyran-4-one
3,3'-Diamino-4'-methoxyflavone
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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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