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N(sup 1)-(2-Hydroxyethyl)flurazepam
20971-53-3 | DTXSID10175152

Searched by Approved Name: Found 1 result for 'N(sup 1)-(2-Hydroxyethyl)flurazepam'.

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Intrinsic Properties

Molecular Formula: C17H14ClFN2O2

Average Mass: 332.76 g/mol

Monoisotopic Mass: 332.072784 g/mol

Structural Identifiers

IUPAC Name: 7-Chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one

SMILES: OCCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

InChI String: InChI=1S/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2

InChIKey: FOCBRQQHNOKOJQ-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/DTXSID10175152 (accessed July 16, 2018), N(sup 1)-(2-Hydroxyethyl)flurazepam

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

-

1.81 (5)

-

2.15

-

9.21e-01 to 2.37

-

Water Solubility

-

1.28e-03 (4)

-

8.34e-04

-

6.81e-06 to 3.45e-03

mol/L

Density

-

1.38 (1)

- - - -

g/cm^3

Flash Point

-

284 (2)

-

284

-

270 to 297

°C

Melting Point

-

166 (4)

-

169

-

119 to 206

°C

Boiling Point

-

430 (5)

-

390

-

321 to 567

°C

Vapor Pressure

-

1.47e-09 (4)

-

7.30e-10

-

1.07e-13 to 4.44e-09

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

4.68e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.81 (5)

2.15

9.21e-01 to 2.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.37

Not Available

Not Available

NICEATM

9.21e-01

Not Available

Available

ACD/Labs Consensus

2.37

Not Available

Not Available

ACD/Labs

2.15

Not Available

Not Available

OPERA

2.25

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.28e-03 (4)

8.34e-04

6.81e-06 to 3.45e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.61e-03 mol/L

Not Available

Not Available

NICEATM

3.45e-03 mol/L

Not Available

Available

OPERA

6.81e-06 mol/L

OPERA Model Report

Available

TEST

6.17e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.38 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

284 (2)

284

270 to 297

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

297 °C

Not Available

Not Available

TEST

270 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

166 (4)

169

119 to 206

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

206 °C

Not Available

Not Available

NICEATM

119 °C

Not Available

Available

OPERA

151 °C

OPERA Model Report

Available

TEST

186 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

430 (5)

390

321 to 567

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

487 °C

Not Available

Not Available

NICEATM

321 °C

Not Available

Available

ACD/Labs

567 °C

Not Available

Not Available

OPERA

382 °C

OPERA Model Report

Available

TEST

390 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.47e-09 (4)

7.30e-10

1.07e-13 to 4.44e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.72e-11 mmHg

Not Available

Available

ACD/Labs

1.07e-13 mmHg

Not Available

Not Available

OPERA

1.43e-09 mmHg

OPERA Model Report

Available

TEST

4.44e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.68e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.68e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1700 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.88e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.22e-01 (1)

- - - -

days

Bioconcentration Factor

-

58.8 (3)

-

68.3

-

33.1 to 75.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1700 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1700 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.88e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.88e-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

8.22e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.22e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

58.8 (3)

68.3

33.1 to 75.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

68.3

Not Available

Available

OPERA

75.1

OPERA Model Report

Available

TEST

33.1

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N(sup 1)-(2-Hydroxyethyl)flurazepam
7-Chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2-hydroxyethyl)-
20971-53-3 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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