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1,2-Benzisohiazol-3(2H)-one, 1,1-dioxide, compd. with 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo(1,5-a)(1,4)benzodiazepine (1:1)
134249-09-5 | DTXSID70158608

Searched by CAS-RN: Found 1 result for '134249-09-5'.

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Intrinsic Properties

Molecular Formula: C25H18ClFN4O3S

Average Mass: 508.95 g/mol

Monoisotopic Mass: 508.077218 g/mol

Structural Identifiers

IUPAC Name: 1H-1lambda6,2-Benzothiazole-1,1,3(2H)-trione--8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (1/1)

SMILES: O=C1NS(=O)(=O)C2=CC=CC=C12.CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

InChI String: InChI=1S/C18H13ClFN3.C7H5NO3S/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h2-9H,10H2,1H3;1-4H,(H,8,9)

InChIKey: AOWJJLRMKAQRHV-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/DTXSID70158608 (accessed May 21, 2018), 1,2-Benzisohiazol-3(2H)-one, 1,1-dioxide, compd. with 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo(1,5-a)(1,4)benzodiazepine (1:1)

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

-

3.05 (4)

-

2.98

-

2.31 to 3.93

-

Water Solubility

-

1.54e-05 (3)

-

2.12e-05

-

1.58e-06 to 2.34e-05

mol/L

Density

-

1.36 (2)

-

1.36

-

1.35 to 1.36

g/cm^3

Flash Point

-

251 (2)

-

251

-

249 to 254

°C

Melting Point

-

172 (3)

-

184

-

147 to 185

°C

Boiling Point

-

383 (4)

-

365

-

306 to 497

°C

Surface Tension

-

46.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.20e-09 (4)

-

4.32e-09

-

3.09e-12 to 8.17e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

6.16e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

89.7 (1)

- - - -

cm^3

Molar Volume

-

240 (1)

- - - -

cm^3

Polarizability

-

35.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.05 (4)

2.98

2.31 to 3.93

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.31

Not Available

Available

ACD/Labs Consensus

3.37

Not Available

Not Available

ACD/Labs

3.93

Not Available

Not Available

OPERA

2.59

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.54e-05 (3)

2.12e-05

1.58e-06 to 2.34e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.58e-06 mol/L

Not Available

Available

OPERA

2.34e-05 mol/L

OPERA Model Report

Available

TEST

2.12e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.35 to 1.36

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.36 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

251 (2)

251

249 to 254

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

254 °C

Not Available

Not Available

TEST

249 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

172 (3)

184

147 to 185

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

184 °C

Not Available

Available

TEST

185 °C

TEST Report

Not Available

OPERA

147 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

383 (4)

365

306 to 497

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

306 °C

Not Available

Available

ACD/Labs

497 °C

Not Available

Not Available

TEST

409 °C

TEST Report

Not Available

OPERA

321 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.20e-09 (4)

4.32e-09

3.09e-12 to 8.17e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.09e-12 mmHg

Not Available

Available

ACD/Labs

5.21e-10 mmHg

Not Available

Not Available

TEST

8.11e-09 mmHg

TEST Report

Not Available

OPERA

8.17e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.16e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.16e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

89.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

89.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

240 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

240 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

35.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

37000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.76e-01 (1)

- - - -

days

Bioconcentration Factor

-

531 (3)

-

203

-

175 to 1220

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

37000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

37000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.76e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.76e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

531 (3)

203

175 to 1220

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1220

Not Available

Available

TEST

175

TEST Report

Not Available

OPERA

203

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,2-Benzisohiazol-3(2H)-one, 1,1-dioxide, compd. with 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo(1,5-a)(1,4)benzodiazepine (1:1)
1H-1lambda6,2-Benzothiazole-1,1,3(2H)-trione--8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (1/1)
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, compd. with 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (1:1)
134249-09-5 Active CAS-RN
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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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