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5,7,3',4'-Tetramethylluteolin
855-97-0 | DTXSID80234705

Searched by CAS-RN: Found 1 result for '855-97-0'.

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Intrinsic Properties

Molecular Formula: C19H18O6

Average Mass: 342.347 g/mol

Monoisotopic Mass: 342.110338 g/mol

Structural Identifiers

IUPAC Name: 2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one

SMILES: COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(OC)C=C2)C(OC)=C1

InChI String: InChI=1S/C19H18O6/c1-21-12-8-17(24-4)19-13(20)10-15(25-18(19)9-12)11-5-6-14(22-2)16(7-11)23-3/h5-10H,1-4H3

InChIKey: CLXVBVLQKLQNRQ-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/DTXSID80234705 (accessed May 21, 2018), 5,7,3',4'-Tetramethylluteolin

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

-

3.14 (5)

-

3.31

-

2.56 to 3.44

-

Water Solubility

-

5.59e-03 (4)

-

7.07e-05

-

1.42e-05 to 2.22e-02

mol/L

Density

-

1.23 (2)

-

1.23

-

1.23 to 1.24

g/cm^3

Flash Point

-

221 (2)

-

221

-

208 to 234

°C

Melting Point

196 (2)

151 (4)

196

159

195 to 196

94.1 to 191

°C

Boiling Point

-

429 (5)

-

452

-

318 to 529

°C

Surface Tension

-

44.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.20e-05 (4)

-

1.54e-08

-

2.86e-11 to 2.48e-04

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

6.44e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

90.9 (1)

- - - -

cm^3

Molar Volume

-

275 (1)

- - - -

cm^3

Polarizability

-

36.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.14 (5)

3.31

2.56 to 3.44

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.31

Not Available

Not Available

NICEATM

2.56

Not Available

Available

ACD/Labs Consensus

3.02

Not Available

Not Available

ACD/Labs

3.36

Not Available

Not Available

OPERA

3.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.59e-03 (4)

7.07e-05

1.42e-05 to 2.22e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.97e-05 mol/L

Not Available

Not Available

NICEATM

2.22e-02 mol/L

Not Available

Available

OPERA

1.42e-05 mol/L

OPERA Model Report

Available

TEST

1.12e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.23 to 1.24

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.24 g/cm^3

Not Available

Not Available

TEST

1.23 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

221 (2)

221

208 to 234

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

234 °C

Not Available

Not Available

TEST

208 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

196 (2)

196

195 to 196

Predicted

151 (4)

159

94.1 to 191

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

196 °C

Alfa Aesar

195 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

191 °C

Not Available

Not Available

NICEATM

178 °C

Not Available

Available

OPERA

94.1 °C

OPERA Model Report

Available

TEST

140 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

429 (5)

452

318 to 529

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

454 °C

Not Available

Not Available

NICEATM

318 °C

Not Available

Available

ACD/Labs

529 °C

Not Available

Not Available

OPERA

394 °C

OPERA Model Report

Available

TEST

452 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.20e-05 (4)

1.54e-08

2.86e-11 to 2.48e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.48e-04 mmHg

Not Available

Available

ACD/Labs

2.86e-11 mmHg

Not Available

Not Available

OPERA

1.36e-08 mmHg

OPERA Model Report

Available

TEST

1.72e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.44e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.44e-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

90.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

90.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

275 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

275 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

656 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.75 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.71e-01 (1)

- - - -

days

Bioconcentration Factor

-

73.3 (3)

-

46.9

-

28.0 to 145

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

656 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

656 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.75 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.71e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.71e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

73.3 (3)

46.9

28.0 to 145

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

145

Not Available

Available

OPERA

28.0

OPERA Model Report

Available

TEST

46.9

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5,7,3',4'-Tetramethylluteolin
2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-
855-97-0 Active CAS-RN
2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one
Luteolin tetramethyl ether
3',4',5,7-Tetramethoxyflavone
Tetramethoxyluteolin
3',4',5,7-Tetramethyl-luteolin
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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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