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Ethanone, 1-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]-
83741-30-4 | DTXSID6074679

Searched by CAS-RN: Found 1 result for '83741-30-4'.

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Intrinsic Properties

Molecular Formula: C14H11N3O2

Average Mass: 253.261 g/mol

Monoisotopic Mass: 253.085127 g/mol

Structural Identifiers

IUPAC Name: 1-[3-(2H-Benzotriazol-2-yl)-4-hydroxyphenyl]ethan-1-one

SMILES: CC(=O)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

InChI String: InChI=1S/C14H11N3O2/c1-9(18)10-6-7-14(19)13(8-10)17-15-11-4-2-3-5-12(11)16-17/h2-8,19H,1H3

InChIKey: IJWRNNWSPQFFIC-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/DTXSID6074679 (accessed June 23, 2018), Ethanone, 1-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]-

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

SRS/ChemID matched; SRS trust index 2

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.52 (5)

-

2.73

-

9.50e-01 to 3.78

-

Water Solubility

-

1.75e-03 (4)

-

8.74e-04

-

8.00e-05 to 5.15e-03

mol/L

Density

-

1.35 (2)

-

1.35

-

1.34 to 1.36

g/cm^3

Flash Point

-

251 (2)

-

251

-

237 to 264

°C

Melting Point

-

170 (4)

-

170

-

138 to 204

°C

Boiling Point

-

404 (5)

-

391

-

341 to 513

°C

Surface Tension

-

55.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.66e-07 (4)

-

2.66e-09

-

3.75e-11 to 1.06e-06

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

7.46e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

71.0 (1)

- - - -

cm^3

Molar Volume

-

186 (1)

- - - -

cm^3

Polarizability

-

28.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.52 (5)

2.73

9.50e-01 to 3.78

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.13

Not Available

Not Available

NICEATM

9.50e-01

Not Available

Available

ACD/Labs Consensus

3.00

Not Available

Not Available

ACD/Labs

3.78

Not Available

Not Available

OPERA

2.73

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.75e-03 (4)

8.74e-04

8.00e-05 to 5.15e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.15e-03 mol/L

Not Available

Not Available

NICEATM

1.66e-03 mol/L

Not Available

Available

OPERA

8.68e-05 mol/L

OPERA Model Report

Available

TEST

8.00e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (2)

1.35

1.34 to 1.36

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.36 g/cm^3

Not Available

Not Available

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

251 (2)

251

237 to 264

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

264 °C

Not Available

Not Available

TEST

237 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

170 (4)

170

138 to 204

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

180 °C

Not Available

Not Available

NICEATM

160 °C

Not Available

Available

OPERA

204 °C

OPERA Model Report

Available

TEST

138 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

404 (5)

391

341 to 513

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

431 °C

Not Available

Not Available

NICEATM

342 °C

Not Available

Available

ACD/Labs

513 °C

Not Available

Not Available

OPERA

341 °C

OPERA Model Report

Available

TEST

391 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.66e-07 (4)

2.66e-09

3.75e-11 to 1.06e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.06e-06 mmHg

Not Available

Available

ACD/Labs

3.75e-11 mmHg

Not Available

Not Available

OPERA

2.51e-10 mmHg

OPERA Model Report

Available

TEST

5.07e-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

7.46e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.46e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

71.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

186 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

186 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

892 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.37e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.10 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.32e-01 (1)

- - - -

days

Bioconcentration Factor

-

27.1 (3)

-

20.4

-

15.1 to 45.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

892 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

892 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.37e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.32e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.32e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

27.1 (3)

20.4

15.1 to 45.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

45.9

Not Available

Available

OPERA

20.4

OPERA Model Report

Available

TEST

15.1

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethanone, 1-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]-
1-[3-(2H-Benzotriazol-2-yl)-4-hydroxyphenyl]ethan-1-one
Ethanone, 1-[3-(2H-1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]-
83741-30-4 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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