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4-Phenyl-1H-2,3-benzoxazin-1-one
19298-29-4 | DTXSID00172892

Searched by CAS-RN: Found 1 result for '19298-29-4'.

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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: 4-Phenyl-1H-2,3-benzoxazin-1-one

SMILES: O=C1ON=C(C2=CC=CC=C2)C2=CC=CC=C12

InChI String: InChI=1S/C14H9NO2/c16-14-12-9-5-4-8-11(12)13(15-17-14)10-6-2-1-3-7-10/h1-9H

InChIKey: FUSZISDRVACNBS-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/DTXSID00172892 (accessed May 21, 2018), 4-Phenyl-1H-2,3-benzoxazin-1-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

-

2.44 (5)

-

2.68

-

1.64 to 2.91

-

Water Solubility

-

1.94e-03 (4)

-

8.89e-04

-

1.18e-04 to 5.85e-03

mol/L

Density

-

1.27 (1)

- - - -

g/cm^3

Flash Point

-

192 (2)

-

192

-

186 to 198

°C

Melting Point

-

143 (4)

-

139

-

120 to 173

°C

Boiling Point

-

352 (5)

-

337

-

326 to 389

°C

Surface Tension

-

40.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

8.59e-04 (4)

-

3.26e-06

-

1.51e-07 to 3.43e-03

mmHg

LogKoa: Octanol-Air

-

8.34 (1)

- - - - -

Henry's Law

-

8.86e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.44 (5)

2.68

1.64 to 2.91

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.64

Not Available

Not Available

NICEATM

2.19

Not Available

Available

ACD/Labs Consensus

2.91

Not Available

Not Available

ACD/Labs

2.80

Not Available

Not Available

OPERA

2.68

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.94e-03 (4)

8.89e-04

1.18e-04 to 5.85e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.85e-03 mol/L

Not Available

Not Available

NICEATM

1.48e-03 mol/L

Not Available

Available

OPERA

3.01e-04 mol/L

OPERA Model Report

Available

TEST

1.18e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

192 (2)

192

186 to 198

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

186 °C

Not Available

Not Available

TEST

198 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

143 (4)

139

120 to 173

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

140 °C

Not Available

Not Available

NICEATM

173 °C

Not Available

Available

OPERA

139 °C

OPERA Model Report

Available

TEST

120 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

352 (5)

337

326 to 389

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

389 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

380 °C

Not Available

Not Available

OPERA

337 °C

OPERA Model Report

Available

TEST

329 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

40.3 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.59e-04 (4)

3.26e-06

1.51e-07 to 3.43e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.43e-03 mmHg

Not Available

Available

ACD/Labs

5.70e-06 mmHg

Not Available

Not Available

OPERA

1.51e-07 mmHg

OPERA Model Report

Available

TEST

8.15e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.34

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.86e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.86e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1350 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.83e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.05 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.26e-01 (1)

- - - -

days

Bioconcentration Factor

-

38.6 (3)

-

22.9

-

3.77 to 89.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1350 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1350 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.83e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.83e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.05 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.26e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.26e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

38.6 (3)

22.9

3.77 to 89.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.77

Not Available

Available

OPERA

89.2

OPERA Model Report

Available

TEST

22.9

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Phenyl-1H-2,3-benzoxazin-1-one
1H-2,3-Benzoxazin-1-one, 4-phenyl-
19298-29-4 Active CAS-RN
NSC 96591
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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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