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2,4(1H,3H)-Quinazolinedione, 3-phenyl-
603-23-6 | DTXSID60209052

Searched by CAS-RN: Found 1 result for '603-23-6'.

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Intrinsic Properties

Molecular Formula: C14H10N2O2

Average Mass: 238.246 g/mol

Monoisotopic Mass: 238.074228 g/mol

Structural Identifiers

IUPAC Name: 3-Phenylquinazoline-2,4(1H,3H)-dione

SMILES: O=C1NC2=CC=CC=C2C(=O)N1C1=CC=CC=C1

InChI String: InChI=1S/C14H10N2O2/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)

InChIKey: BHQNJNLXFVJFFI-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/DTXSID60209052 (accessed July 21, 2018), 2,4(1H,3H)-Quinazolinedione, 3-phenyl-

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

-

2.08 (5)

-

2.09

-

1.40 to 2.75

-

Water Solubility

-

1.03e-03 (4)

-

3.43e-04

-

4.43e-05 to 3.38e-03

mol/L

Density

-

1.34 (1)

- - - -

g/cm^3

Flash Point

-

186 (1)

- - - -

°C

Melting Point

282 (3)

225 (4)

282

226

282

201 to 244

°C

Boiling Point

-

385 (4)

-

371

-

320 to 476

°C

Vapor Pressure

-

1.54e-07 (3)

-

1.25e-07

-

4.65e-08 to 2.91e-07

mmHg

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

1.11e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.08 (5)

2.09

1.40 to 2.75

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.79

Not Available

Not Available

NICEATM

1.40

Not Available

Available

ACD/Labs Consensus

2.75

Not Available

Not Available

ACD/Labs

2.09

Not Available

Not Available

OPERA

2.38

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.03e-03 (4)

3.43e-04

4.43e-05 to 3.38e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.38e-03 mol/L

Not Available

Not Available

NICEATM

5.47e-04 mol/L

Not Available

Available

OPERA

4.43e-05 mol/L

OPERA Model Report

Available

TEST

1.39e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

186 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

186 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

282 (3)

282

282

Predicted

225 (4)

226

201 to 244

Experimental

Source

Result

Key Organics

282 °C

Matrix Scientific

282 °C

Matrix Scientific

282 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

201 °C

Not Available

Not Available

NICEATM

244 °C

Not Available

Available

OPERA

231 °C

OPERA Model Report

Available

TEST

222 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

385 (4)

371

320 to 476

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

476 °C

Not Available

Not Available

NICEATM

320 °C

Not Available

Available

OPERA

343 °C

OPERA Model Report

Available

TEST

400 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.54e-07 (3)

1.25e-07

4.65e-08 to 2.91e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.91e-07 mmHg

Not Available

Available

OPERA

1.25e-07 mmHg

OPERA Model Report

Available

TEST

4.65e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.11e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

941 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.06e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.07 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.06e-01 (1)

- - - -

days

Bioconcentration Factor

-

11.8 (3)

-

16.6

-

2.21e-02 to 18.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

941 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

941 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.06e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.06e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.07 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.06e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.06e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.8 (3)

16.6

2.21e-02 to 18.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.21e-02

Not Available

Available

OPERA

16.6

OPERA Model Report

Available

TEST

18.9

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,4(1H,3H)-Quinazolinedione, 3-phenyl-
3-Phenylquinazoline-2,4(1H,3H)-dione
603-23-6 Active CAS-RN
NSC 75220
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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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