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6-Amino-1,2-benzopyrone
14415-44-2 | DTXSID70162624

Searched by CAS-RN: Found 1 result for '14415-44-2'.

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Intrinsic Properties

Molecular Formula: C9H7NO2

Average Mass: 161.16 g/mol

Monoisotopic Mass: 161.047678 g/mol

Structural Identifiers

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

SMILES: NC1=CC2=C(OC(=O)C=C2)C=C1

InChI String: InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2

InChIKey: ZOJAINJCZSVZGW-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/DTXSID70162624 (accessed May 21, 2018), 6-Amino-1,2-benzopyrone

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

-

5.68e-01 (5)

-

0.6

-

8.31e-02 to 1.33

-

Water Solubility

-

5.78e-02 (4)

-

4.72e-02

-

6.85e-03 to 1.30e-01

mol/L

Density

-

1.30 (2)

-

1.30

-

1.24 to 1.35

g/cm^3

Flash Point

-

194 (2)

-

194

-

158 to 231

°C

Melting Point

-

150 (4)

-

148

-

103 to 200

°C

Boiling Point

-

339 (5)

-

326

-

313 to 397

°C

Surface Tension

-

61.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.72e-05 (4)

-

1.00e-05

-

1.65e-06 to 2.47e-04

mmHg

Viscosity

-

7.50 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.21 (1)

- - - - -

Henry's Law

-

1.36e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

44.0 (1)

- - - -

cm^3

Molar Volume

-

119 (1)

- - - -

cm^3

Polarizability

-

17.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.68e-01 (5)

0.6

8.31e-02 to 1.33

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.6

Not Available

Not Available

NICEATM

8.31e-02

Not Available

Available

ACD/Labs Consensus

7.21e-01

Not Available

Not Available

ACD/Labs

1.08e-01

Not Available

Not Available

OPERA

1.33

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.78e-02 (4)

4.72e-02

6.85e-03 to 1.30e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.30e-01 mol/L

Not Available

Not Available

NICEATM

8.49e-02 mol/L

Not Available

Available

OPERA

9.56e-03 mol/L

OPERA Model Report

Available

TEST

6.85e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.30 (2)

1.30

1.24 to 1.35

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

TEST

1.24 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

194 (2)

194

158 to 231

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

231 °C

Not Available

Not Available

TEST

158 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

150 (4)

148

103 to 200

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

103 °C

Not Available

Not Available

NICEATM

157 °C

Not Available

Available

OPERA

140 °C

OPERA Model Report

Available

TEST

200 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

339 (5)

326

313 to 397

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

341 °C

Not Available

Not Available

NICEATM

313 °C

Not Available

Available

ACD/Labs

397 °C

Not Available

Not Available

OPERA

317 °C

OPERA Model Report

Available

TEST

326 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

61.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.72e-05 (4)

1.00e-05

1.65e-06 to 2.47e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.77e-05 mmHg

Not Available

Available

ACD/Labs

1.65e-06 mmHg

Not Available

Not Available

OPERA

2.29e-06 mmHg

OPERA Model Report

Available

TEST

2.47e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.50 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.21

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.36e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36e-09 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

44.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

119 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

119 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

92.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.64e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.65e-01 (1)

- - - -

days

Bioconcentration Factor

-

16.3 (2)

-

16.3

-

7.88 to 24.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

92.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

92.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.64e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.65e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.3 (2)

16.3

7.88 to 24.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

24.7

Not Available

Available

OPERA

7.88

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
6-Amino-1,2-benzopyrone
6-Amino-2H-1-benzopyran-2-one
2H-1-Benzopyran-2-one, 6-amino-
14415-44-2 Active CAS-RN
6-Aminocoumarin
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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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