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HB-Compound
38150-27-5 | DTXSID60191544

Searched by CAS-RN: Found 1 result for '38150-27-5'.

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Intrinsic Properties

Molecular Formula: C17H14ClN3O2

Average Mass: 327.77 g/mol

Monoisotopic Mass: 327.077454 g/mol

Structural Identifiers

IUPAC Name: {5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl}(phenyl)methanone

SMILES: CC1=NN=C(CO)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1

InChI String: InChI=1S/C17H14ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3

InChIKey: UZEKJKOIIZBJFR-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/DTXSID60191544 (accessed May 21, 2018), HB-Compound

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

-

1.99 (5)

-

1.79

-

1.58 to 2.43

-

Water Solubility

-

6.58e-05 (4)

-

1.72e-05

-

1.31e-05 to 2.16e-04

mol/L

Density

-

1.37 (1)

- - - -

g/cm^3

Flash Point

-

296 (2)

-

296

-

278 to 313

°C

Melting Point

-

177 (4)

-

178

-

148 to 205

°C

Boiling Point

-

440 (5)

-

424

-

341 to 594

°C

Vapor Pressure

-

5.95e-09 (4)

-

2.71e-10

-

6.11e-15 to 2.32e-08

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

1.38e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.99 (5)

1.79

1.58 to 2.43

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.43

Not Available

Not Available

NICEATM

1.58

Not Available

Available

ACD/Labs Consensus

2.39

Not Available

Not Available

ACD/Labs

1.79

Not Available

Not Available

OPERA

1.77

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.58e-05 (4)

1.72e-05

1.31e-05 to 2.16e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.16e-04 mol/L

Not Available

Not Available

NICEATM

1.31e-05 mol/L

Not Available

Available

OPERA

1.90e-05 mol/L

OPERA Model Report

Available

TEST

1.53e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

296 (2)

296

278 to 313

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

313 °C

Not Available

Not Available

TEST

278 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

177 (4)

178

148 to 205

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

205 °C

Not Available

Not Available

NICEATM

161 °C

Not Available

Available

OPERA

194 °C

OPERA Model Report

Available

TEST

148 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

440 (5)

424

341 to 594

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

483 °C

Not Available

Not Available

NICEATM

341 °C

Not Available

Available

ACD/Labs

594 °C

Not Available

Not Available

OPERA

355 °C

OPERA Model Report

Available

TEST

424 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.95e-09 (4)

2.71e-10

6.11e-15 to 2.32e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.21e-11 mmHg

Not Available

Available

ACD/Labs

6.11e-15 mmHg

Not Available

Not Available

OPERA

2.32e-08 mmHg

OPERA Model Report

Available

TEST

5.30e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.38e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

765 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.74e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.41 (1)

- - - -

days

Bioconcentration Factor

-

681 (3)

-

207

-

25.0 to 1810

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

765 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

765 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.41 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

681 (3)

207

25.0 to 1810

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1810

Not Available

Available

OPERA

207

OPERA Model Report

Available

TEST

25.0

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
HB-Compound
{5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl}(phenyl)methanone
Methanone, [5-chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl]phenyl-
38150-27-5 Active CAS-RN
EINECS 253-805-6
UNII-L5ZA828Y3I FDA Registry Number
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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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