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4(3H)-Quinazolinone, 6-chloro-
16064-14-5 | DTXSID40166957

Searched by CAS-RN: Found 1 result for '16064-14-5'.

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Intrinsic Properties

Molecular Formula: C8H5ClN2O

Average Mass: 180.59 g/mol

Monoisotopic Mass: 180.009041 g/mol

Structural Identifiers

IUPAC Name: 6-Chloroquinazolin-4(1H)-one

SMILES: ClC1=CC2=C(NC=NC2=O)C=C1

InChI String: InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)

InChIKey: GOBVWEUSCRFCPB-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/DTXSID40166957 (accessed April 25, 2018), 4(3H)-Quinazolinone, 6-chloro-

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

-

1.47 (5)

-

1.37

-

1.21 to 1.93

-

Water Solubility

-

7.81e-03 (4)

-

1.54e-03

-

3.50e-04 to 2.78e-02

mol/L

Density

-

1.45 (2)

-

1.45

-

1.40 to 1.50

g/cm^3

Flash Point

-

164 (2)

-

164

-

160 to 169

°C

Melting Point

273 (1)

189 (4)

-

185

273

157 to 229

°C

Boiling Point

-

348 (4)

-

339

-

306 to 407

°C

Surface Tension

-

55.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.13e-05 (3)

-

2.14e-06

-

1.82e-06 to 2.99e-05

mmHg

LogKoa: Octanol-Air

-

8.79 (1)

- - - - -

Henry's Law

-

3.24e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

45.9 (1)

- - - -

cm^3

Molar Volume

-

120 (1)

- - - -

cm^3

Polarizability

-

18.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.47 (5)

1.37

1.21 to 1.93

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.21

Not Available

Not Available

NICEATM

1.30

Not Available

Available

ACD/Labs Consensus

1.54

Not Available

Not Available

ACD/Labs

1.37

Not Available

Not Available

OPERA

1.93

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.81e-03 (4)

1.54e-03

3.50e-04 to 2.78e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.78e-02 mol/L

Not Available

Not Available

NICEATM

5.35e-04 mol/L

Not Available

Available

OPERA

3.50e-04 mol/L

OPERA Model Report

Available

TEST

2.55e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.45 (2)

1.45

1.40 to 1.50

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50 g/cm^3

Not Available

Not Available

TEST

1.40 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

164 (2)

164

160 to 169

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

169 °C

Not Available

Not Available

TEST

160 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

273 (1)

-

273

Predicted

189 (4)

185

157 to 229

Experimental

Source

Result

SynQuest

273 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

157 °C

Not Available

Not Available

NICEATM

229 °C

Not Available

Available

TEST

205 °C

TEST Report

Not Available

OPERA

165 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

348 (4)

339

306 to 407

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

407 °C

Not Available

Not Available

NICEATM

306 °C

Not Available

Available

ACD/Labs

356 °C

Not Available

Not Available

OPERA

321 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.13e-05 (3)

2.14e-06

1.82e-06 to 2.99e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.82e-06 mmHg

Not Available

Available

ACD/Labs

2.99e-05 mmHg

Not Available

Not Available

OPERA

2.14e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.79

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.24e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.24e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

45.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

120 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

120 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

169 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.58e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.33 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.57e-01 (1)

- - - -

days

Bioconcentration Factor

-

8.24 (3)

-

9.64

-

3.25 to 11.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

169 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

169 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.58e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.58e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.33 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.57e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.57e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.24 (3)

9.64

3.25 to 11.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.25

Not Available

Available

TEST

11.8

TEST Report

Not Available

OPERA

9.64

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4(3H)-Quinazolinone, 6-chloro-
6-Chloroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 6-chloro-
16064-14-5 Active CAS-RN
6-Chloro-4-quinazolinone
NSC 52062
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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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