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2-Hydroxy-5-methylbenzophenone
1470-57-1 | DTXSID9047881

Searched by Approved Name: Found 1 result for '2-Hydroxy-5-methylbenzophenone'.

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Intrinsic Properties

Molecular Formula: C14H12O2

Average Mass: 212.248 g/mol

Monoisotopic Mass: 212.083730 g/mol

Structural Identifiers

IUPAC Name: (2-Hydroxy-5-methylphenyl)(phenyl)methanone

SMILES: CC1=CC=C(O)C(=C1)C(=O)C1=CC=CC=C1

InChI String: InChI=1S/C14H12O2/c1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9,15H,1H3

InChIKey: OQERFUGURPLBQH-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/DTXSID9047881 (accessed April 24, 2018), 2-Hydroxy-5-methylbenzophenone

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.76 (5)

-

3.93

-

3.35 to 4.07

-

Water Solubility

-

1.15e-03 (4)

-

4.71e-04

-

6.41e-05 to 3.60e-03

mol/L

Density

-

1.15 (2)

-

1.15

-

1.14 to 1.17

g/cm^3

Flash Point

-

154 (2)

-

154

-

145 to 163

°C

Melting Point

-

86.4 (4)

-

81.0

-

64.7 to 119

°C

Boiling Point

-

329 (5)

-

339

-

288 to 351

°C

Surface Tension

-

44.9 (2)

-

44.9

-

42.0 to 47.9

dyn/cm

Vapor Pressure

-

1.89e-05 (4)

-

1.54e-05

-

4.97e-07 to 4.44e-05

mmHg

Viscosity

-

22.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.28 (1)

- - - - -

Henry's Law

-

2.02e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

62.8 (1)

- - - -

cm^3

Molar Volume

-

182 (1)

- - - -

cm^3

Polarizability

-

24.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.76 (5)

3.93

3.35 to 4.07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.99

Not Available

Not Available

NICEATM

3.44

Not Available

Available

ACD/Labs Consensus

4.07

Not Available

Not Available

ACD/Labs

3.93

Not Available

Not Available

OPERA

3.35

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.15e-03 (4)

4.71e-04

6.41e-05 to 3.60e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.64e-04 mol/L

Not Available

Not Available

NICEATM

3.60e-03 mol/L

Not Available

Available

OPERA

6.78e-04 mol/L

OPERA Model Report

Available

TEST

6.41e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (2)

1.15

1.14 to 1.17

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.17 g/cm^3

Not Available

Not Available

TEST

1.14 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

154 (2)

154

145 to 163

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 °C

Not Available

Not Available

TEST

163 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

86.4 (4)

81.0

64.7 to 119

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

119 °C

Not Available

Not Available

NICEATM

64.7 °C

Not Available

Available

TEST

88.0 °C

TEST Report

Not Available

OPERA

74.1 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

329 (5)

339

288 to 351

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

351 °C

Not Available

Not Available

NICEATM

288 °C

Not Available

Available

ACD/Labs

340 °C

Not Available

Not Available

TEST

339 °C

TEST Report

Not Available

OPERA

325 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.9 (2)

44.9

42.0 to 47.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.9 dyn/cm

Not Available

Not Available

TEST

42.0 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.89e-05 (4)

1.54e-05

4.97e-07 to 4.44e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.52e-05 mmHg

Not Available

Available

ACD/Labs

4.44e-05 mmHg

Not Available

Not Available

TEST

4.97e-07 mmHg

TEST Report

Not Available

OPERA

5.61e-06 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

22.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

22.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.28 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.28

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.02e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.02e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

62.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

182 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

182 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

280 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.19 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.04e-02 (1)

- - - -

days

Bioconcentration Factor

-

49.1 (3)

-

48.6

-

35.2 to 63.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

280 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

280 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.19 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.04e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.04e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

49.1 (3)

48.6

35.2 to 63.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

48.6

Not Available

Available

TEST

63.5

TEST Report

Not Available

OPERA

35.2

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Hydroxy-5-methylbenzophenone
(2-Hydroxy-5-methylphenyl)(phenyl)methanone
Methanone, (2-hydroxy-5-methylphenyl)phenyl-
1470-57-1 Active CAS-RN
EINECS 216-002-1
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

4826th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.94e-07

1.60e-05

Ages 12-19

1.71e-07

9.09e-06

Ages 20-65

1.56e-07

1.48e-05

Ages 65+

1.26e-07

9.37e-06

BMI > 30

1.43e-07

7.37e-06

BMI < 30

1.97e-07

1.59e-05

Repro. Age Females

1.19e-07

1.05e-05

Females

1.71e-07

1.21e-05

Males

1.19e-07

8.82e-06

Total

1.36e-07

1.35e-05

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