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2H-1,3-Benzodiazepine-2-thione, 1,3,4,5-tetrahydro-3-(2-hydroxyethyl)-
87744-52-3 | DTXSID20236602

Searched by CAS-RN: Found 1 result for '87744-52-3'.

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Intrinsic Properties

Molecular Formula: C11H14N2OS

Average Mass: 222.31 g/mol

Monoisotopic Mass: 222.082684 g/mol

Structural Identifiers

IUPAC Name: 3-(2-Hydroxyethyl)-1,3,4,5-tetrahydro-2H-1,3-benzodiazepine-2-thione

SMILES: OCCN1CCC2=CC=CC=C2NC1=S

InChI String: InChI=1S/C11H14N2OS/c14-8-7-13-6-5-9-3-1-2-4-10(9)12-11(13)15/h1-4,14H,5-8H2,(H,12,15)

InChIKey: KIWUUYUFWDAYBW-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/DTXSID20236602 (accessed May 21, 2018), 2H-1,3-Benzodiazepine-2-thione, 1,3,4,5-tetrahydro-3-(2-hydroxyethyl)-

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

-

6.57e-01 (5)

-

8.09e-01

-

-0.301 to 1.09

-

Water Solubility

-

4.75e-02 (4)

-

4.47e-03

-

1.09e-03 to 1.80e-01

mol/L

Density

-

1.31 (2)

-

1.31

-

1.31

g/cm^3

Flash Point

-

179 (2)

-

179

-

178 to 181

°C

Melting Point

-

154 (4)

-

154

-

137 to 171

°C

Boiling Point

-

371 (5)

-

370

-

318 to 413

°C

Surface Tension

-

69.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.30e-06 (3)

-

1.00e-08

-

1.43e-09 to 3.89e-06

mmHg

LogKoa: Octanol-Air

-

8.37 (1)

- - - - -

Henry's Law

-

5.01e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.68 (1)

- - - - -

Molar Refractivity

-

64.0 (1)

- - - -

cm^3

Molar Volume

-

170 (1)

- - - -

cm^3

Polarizability

-

25.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.57e-01 (5)

8.09e-01

-0.301 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.09

Not Available

Not Available

NICEATM

-0.301

Not Available

Available

ACD/Labs Consensus

1.03

Not Available

Not Available

ACD/Labs

6.61e-01

Not Available

Not Available

OPERA

8.09e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.75e-02 (4)

4.47e-03

1.09e-03 to 1.80e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.80e-01 mol/L

Not Available

Not Available

NICEATM

6.19e-03 mol/L

Not Available

Available

OPERA

2.75e-03 mol/L

OPERA Model Report

Available

TEST

1.09e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (2)

1.31

1.31

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.31 g/cm^3

Not Available

Not Available

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

179 (2)

179

178 to 181

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

178 °C

Not Available

Not Available

TEST

181 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

154 (4)

154

137 to 171

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

165 °C

Not Available

Not Available

NICEATM

144 °C

Not Available

Available

OPERA

137 °C

OPERA Model Report

Available

TEST

171 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

371 (5)

370

318 to 413

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

413 °C

Not Available

Not Available

NICEATM

318 °C

Not Available

Available

ACD/Labs

370 °C

Not Available

Not Available

OPERA

348 °C

OPERA Model Report

Available

TEST

405 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

69.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.30e-06 (3)

1.00e-08

1.43e-09 to 3.89e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.43e-09 mmHg

Not Available

Available

ACD/Labs

3.89e-06 mmHg

Not Available

Not Available

OPERA

1.00e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.37

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.01e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.01e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

64.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

170 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

170 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

310 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.70e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.43e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.16 (3)

-

4.08

-

2.30 to 9.08

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

310 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

310 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.70e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.70e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.43e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.43e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.16 (3)

4.08

2.30 to 9.08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.30

Not Available

Available

OPERA

9.08

OPERA Model Report

Available

TEST

4.08

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2H-1,3-Benzodiazepine-2-thione, 1,3,4,5-tetrahydro-3-(2-hydroxyethyl)-
3-(2-Hydroxyethyl)-1,3,4,5-tetrahydro-2H-1,3-benzodiazepine-2-thione
87744-52-3 Active CAS-RN
1,3,4,5-Tetrahydro-3-(2-hydroxyethyl)-2H-1,3-benzodiazepine-2-thione
(Hydroxy-2 ethyl)-3 tetrahydro-1,3,4,5 2H-benzodiazepine-1,3 thione-2
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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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