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2,3-dimethoxy-5,6-dimethyl-p-benzoquinone
483-54-5 | DTXSID50486259

Searched by Approved Name: Found 1 result for '2,3-DIMETHOXY-5,6-DIMETHYL-P-BENZOQUINONE'.

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Intrinsic Properties

Molecular Formula: C10H12O4

Average Mass: 196.202 g/mol

Monoisotopic Mass: 196.073559 g/mol

Structural Identifiers

IUPAC Name: 2,3-Dimethoxy-5,6-dimethylcyclohexa-2,5-diene-1,4-dione

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

InChI String: InChI=1S/C10H12O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h1-4H3

InChIKey: NOYQJVWDVBANHI-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/DTXSID50486259 (accessed July 16, 2018), 2,3-dimethoxy-5,6-dimethyl-p-benzoquinone

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

1.26 (1)

9.89e-01 (4)

-

1.01

1.26

7.15e-01 to 1.21

-

Water Solubility

-

1.73e-02 (3)

-

2.10e-02

-

2.29e-03 to 2.85e-02

mol/L

Density

-

1.16 (2)

-

1.16

-

1.15 to 1.17

g/cm^3

Flash Point

-

139 (2)

-

139

-

127 to 150

°C

Melting Point

62.5 (1)

103 (3)

-

86.4

62.5

84.8 to 138

°C

Boiling Point

-

278 (4)

-

264

-

245 to 337

°C

Surface Tension

-

35.3 (2)

-

35.3

-

34.5 to 36.2

dyn/cm

Vapor Pressure

-

1.69e-03 (4)

-

4.81e-04

-

8.81e-05 to 5.73e-03

mmHg

LogKoa: Octanol-Air

-

6.90 (1)

- - - - -

Henry's Law

-

3.34e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

48.9 (1)

- - - -

cm^3

Molar Volume

-

168 (1)

- - - -

cm^3

Polarizability

-

19.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.26 (1)

-

1.26

Predicted

9.89e-01 (4)

1.01

7.15e-01 to 1.21

Experimental

Source

Result

PhysPropNCCT

1.26

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.21

Not Available

Available

ACD/Labs Consensus

9.78e-01

Not Available

Not Available

ACD/Labs

7.15e-01

Not Available

Not Available

OPERA

1.05

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.73e-02 (3)

2.10e-02

2.29e-03 to 2.85e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.29e-03 mol/L

Not Available

Available

OPERA

2.10e-02 mol/L

OPERA Model Report

Available

TEST

2.85e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.16 (2)

1.16

1.15 to 1.17

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.17 g/cm^3

Not Available

Not Available

TEST

1.15 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

139 (2)

139

127 to 150

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

150 °C

Not Available

Not Available

TEST

127 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

62.5 (1)

-

62.5

Predicted

103 (3)

86.4

84.8 to 138

Experimental

Source

Result

PhysPropNCCT

62.5 °C

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

84.8 °C

Not Available

Available

OPERA

86.4 °C

OPERA Model Report

Available

TEST

138 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

278 (4)

264

245 to 337

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

274 °C

Not Available

Available

ACD/Labs

337 °C

Not Available

Not Available

OPERA

245 °C

OPERA Model Report

Available

TEST

255 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.3 (2)

35.3

34.5 to 36.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.2 dyn/cm

Not Available

Not Available

TEST

34.5 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.69e-03 (4)

4.81e-04

8.81e-05 to 5.73e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.81e-05 mmHg

Not Available

Available

ACD/Labs

1.06e-04 mmHg

Not Available

Not Available

OPERA

8.56e-04 mmHg

OPERA Model Report

Available

TEST

5.73e-03 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.90

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.34e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

48.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

168 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

168 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

89.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.18e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.56e-01 (1)

- - - -

days

Bioconcentration Factor

-

4.09 (3)

-

3.70

-

2.21 to 6.35

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

89.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

89.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.18e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.18e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.56e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.56e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.09 (3)

3.70

2.21 to 6.35

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.35

Not Available

Available

OPERA

2.21

OPERA Model Report

Available

TEST

3.70

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,3-dimethoxy-5,6-dimethyl-p-benzoquinone
2,3-Dimethoxy-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5,6-dimethyl-
483-54-5 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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