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(2,4-dimethoxyphenyl)(4-hydroxyphenyl)methanone
NOCAS_47886 | DTXSID4047886

Searched by Approved Name: Found 1 result for '2,4-Dimethoxy-4'-hydroxy benzophenone'.

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Intrinsic Properties

Molecular Formula: C15H14O4

Average Mass: 258.273 g/mol

Monoisotopic Mass: 258.089209 g/mol

Structural Identifiers

IUPAC Name: (2,4-Dimethoxyphenyl)(3-hydroxyphenyl)methanone

SMILES: COC1=CC=C(C(=O)C2=CC(O)=CC=C2)C(OC)=C1

InChI String: InChI=1S/C15H14O4/c1-18-12-6-7-13(14(9-12)19-2)15(17)10-4-3-5-11(16)8-10/h3-9,16H,1-2H3

InChIKey: YKEXNVPSARYZDR-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/DTXSID4047886 (accessed July 22, 2018), (2,4-dimethoxyphenyl)(4-hydroxyphenyl)methanone

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

-

2.58 (5)

-

2.76

-

1.88 to 2.83

-

Water Solubility

-

6.46e-03 (4)

-

6.84e-04

-

8.51e-05 to 2.44e-02

mol/L

Density

-

1.23 (2)

-

1.23

-

1.21 to 1.25

g/cm^3

Flash Point

-

178 (2)

-

178

-

178

°C

Melting Point

-

148 (4)

-

134

-

121 to 201

°C

Boiling Point

-

386 (5)

-

387

-

342 to 468

°C

Surface Tension

-

45.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.45e-06 (4)

-

4.27e-08

-

2.24e-09 to 2.57e-05

mmHg

Viscosity

-

34.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

2.26e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

71.3 (1)

- - - -

cm^3

Molar Volume

-

214 (1)

- - - -

cm^3

Polarizability

-

28.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.58 (5)

2.76

1.88 to 2.83

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.83

Not Available

Not Available

NICEATM

1.88

Not Available

Available

ACD/Labs Consensus

2.76

Not Available

Not Available

ACD/Labs

2.65

Not Available

Not Available

OPERA

2.76

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.46e-03 (4)

6.84e-04

8.51e-05 to 2.44e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.20e-03 mol/L

Not Available

Not Available

NICEATM

2.44e-02 mol/L

Not Available

Available

OPERA

1.65e-04 mol/L

OPERA Model Report

Available

TEST

8.51e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.21 to 1.25

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.21 g/cm^3

Not Available

Not Available

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

178 (2)

178

178

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

178 °C

Not Available

Not Available

TEST

178 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

148 (4)

134

121 to 201

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

144 °C

Not Available

Not Available

NICEATM

125 °C

Not Available

Available

TEST

121 °C

TEST Report

Not Available

OPERA

201 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

386 (5)

387

342 to 468

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

387 °C

Not Available

Not Available

NICEATM

342 °C

Not Available

Available

ACD/Labs

468 °C

Not Available

Not Available

TEST

391 °C

TEST Report

Not Available

OPERA

342 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.45e-06 (4)

4.27e-08

2.24e-09 to 2.57e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.57e-05 mmHg

Not Available

Available

ACD/Labs

2.24e-09 mmHg

Not Available

Not Available

TEST

4.08e-08 mmHg

TEST Report

Not Available

OPERA

4.46e-08 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

34.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

34.4 cP

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

2.26e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.26e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

71.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

214 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

214 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

655 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.48e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.33e-01 (1)

- - - -

days

Bioconcentration Factor

-

122 (3)

-

54.9

-

48.3 to 262

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

655 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

655 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.48e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.48e-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

4.33e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.33e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

122 (3)

54.9

48.3 to 262

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

262

Not Available

Available

TEST

48.3

TEST Report

Not Available

OPERA

54.9

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(2,4-dimethoxyphenyl)(4-hydroxyphenyl)methanone
(2,4-Dimethoxyphenyl)(3-hydroxyphenyl)methanone
Methanone, (2,4-dimethoxyphenyl)(3-hydroxyphenyl)-
NOCAS_47886
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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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