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4(3H)-Quinazolinone, 3-(o-chlorophenyl)-2-((2-imidazolin-2-ylthio)methyl)-, monohydrobromide
61555-03-1 | DTXSID90210555

Searched by CAS-RN: Found 1 result for '61555-03-1'.

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Intrinsic Properties

Molecular Formula: C18H16BrClN4OS

Average Mass: 451.77 g/mol

Monoisotopic Mass: 449.991673 g/mol

Structural Identifiers

IUPAC Name: 3-(2-Chlorophenyl)-2-{[(4,5-dihydro-1H-imidazol-2-yl)sulfanyl]methyl}quinazolin-4(3H)-one--hydrogen bromide (1/1)

SMILES: Br.ClC1=CC=CC=C1N1C(CSC2=NCCN2)=NC2=CC=CC=C2C1=O

InChI String: InChI=1S/C18H15ClN4OS.BrH/c19-13-6-2-4-8-15(13)23-16(11-25-18-20-9-10-21-18)22-14-7-3-1-5-12(14)17(23)24;/h1-8H,9-11H2,(H,20,21);1H

InChIKey: BEEBDUAZJVOZGN-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/DTXSID90210555 (accessed April 25, 2018), 4(3H)-Quinazolinone, 3-(o-chlorophenyl)-2-((2-imidazolin-2-ylthio)methyl)-, monohydrobromide

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

-

2.26 (4)

-

2.30

-

1.75 to 2.69

-

Water Solubility

-

3.42e-05 (3)

-

3.13e-05

-

1.02e-05 to 6.10e-05

mol/L

Density

-

1.44 (2)

-

1.44

-

1.42 to 1.46

g/cm^3

Flash Point

-

289 (2)

-

289

-

286 to 291

°C

Melting Point

-

176 (3)

-

182

-

163 to 182

°C

Boiling Point

-

396 (3)

-

330

-

309 to 550

°C

Surface Tension

-

60.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.09e-06 (4)

-

9.71e-09

-

3.92e-12 to 8.32e-06

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

1.51e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.73 (1)

- - - - -

Molar Refractivity

-

102 (1)

- - - -

cm^3

Molar Volume

-

254 (1)

- - - -

cm^3

Polarizability

-

40.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.26 (4)

2.30

1.75 to 2.69

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.75

Not Available

Available

ACD/Labs Consensus

2.69

Not Available

Not Available

ACD/Labs

2.40

Not Available

Not Available

OPERA

2.20

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.42e-05 (3)

3.13e-05

1.02e-05 to 6.10e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.13e-05 mol/L

Not Available

Available

OPERA

1.02e-05 mol/L

OPERA Model Report

Available

TEST

6.10e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.44 (2)

1.44

1.42 to 1.46

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46 g/cm^3

Not Available

Not Available

TEST

1.42 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

289 (2)

289

286 to 291

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

286 °C

Not Available

Not Available

TEST

291 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

176 (3)

182

163 to 182

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

163 °C

Not Available

Available

OPERA

182 °C

OPERA Model Report

Available

TEST

182 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

396 (3)

330

309 to 550

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

309 °C

Not Available

Available

ACD/Labs

550 °C

Not Available

Not Available

OPERA

330 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

60.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.09e-06 (4)

9.71e-09

3.92e-12 to 8.32e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.32e-06 mmHg

Not Available

Available

ACD/Labs

3.92e-12 mmHg

Not Available

Not Available

OPERA

1.02e-08 mmHg

OPERA Model Report

Available

TEST

9.25e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.51e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.51e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.73

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

102 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

102 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

254 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

254 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

40.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2220 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.77e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.09 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.26e-01 (1)

- - - -

days

Bioconcentration Factor

-

67.5 (3)

-

14.4

-

9.56e-03 to 188

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2220 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2220 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.77e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.77e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.09 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.26e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.26e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

67.5 (3)

14.4

9.56e-03 to 188

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.56e-03

Not Available

Available

OPERA

188

OPERA Model Report

Available

TEST

14.4

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4(3H)-Quinazolinone, 3-(o-chlorophenyl)-2-((2-imidazolin-2-ylthio)methyl)-, monohydrobromide
3-(2-Chlorophenyl)-2-{[(4,5-dihydro-1H-imidazol-2-yl)sulfanyl]methyl}quinazolin-4(3H)-one--hydrogen bromide (1/1)
4(3H)-Quinazolinone, 3-(2-chlorophenyl)-2-[[(4,5-dihydro-1H-imidazol-2-yl)thio]methyl]-, hydrobromide (1:1)
61555-03-1 Active CAS-RN
3-(o-Chlorophenyl)-2-((2-imidazolin-2-ylthio)methyl)-4(3H)-quinazolinone monohydrobromide
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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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