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mearnsetin
16805-10-0 | DTXSID20438720

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID20438720'.

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Intrinsic Properties

Molecular Formula: C16H12O8

Average Mass: 332.264 g/mol

Monoisotopic Mass: 332.053217 g/mol

Structural Identifiers

IUPAC Name: 2-(3,5-Dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one

SMILES: COC1=C(O)C=C(C=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI String: InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3

InChIKey: HKEQVXVLTOSXLQ-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/DTXSID20438720 (accessed July 16, 2018), mearnsetin

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

-

1.64 (4)

-

1.71

-

1.03 to 2.11

-

Water Solubility

-

1.54e-03 (3)

-

1.90e-03

-

7.59e-04 to 1.94e-03

mol/L

Density

-

1.73 (2)

-

1.73

-

1.72 to 1.73

g/cm^3

Flash Point

-

268 (2)

-

268

-

265 to 271

°C

Melting Point

-

307 (3)

-

308

-

294 to 318

°C

Boiling Point

-

482 (4)

-

449

-

330 to 699

°C

Surface Tension

-

101 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.50e-08 (4)

-

2.91e-09

-

0.0 to 5.41e-08

mmHg

LogKoa: Octanol-Air

-

9.48 (1)

- - - - -

Henry's Law

-

1.50e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.77 (1)

- - - - -

Molar Refractivity

-

80.0 (1)

- - - -

cm^3

Molar Volume

-

192 (1)

- - - -

cm^3

Polarizability

-

31.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.64 (4)

1.71

1.03 to 2.11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.03

Not Available

Available

ACD/Labs Consensus

1.97

Not Available

Not Available

ACD/Labs

2.11

Not Available

Not Available

OPERA

1.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.54e-03 (3)

1.90e-03

7.59e-04 to 1.94e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.90e-03 mol/L

Not Available

Available

OPERA

1.94e-03 mol/L

OPERA Model Report

Available

TEST

7.59e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.73 (2)

1.73

1.72 to 1.73

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.73 g/cm^3

Not Available

Not Available

TEST

1.72 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

268 (2)

268

265 to 271

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

265 °C

Not Available

Not Available

TEST

271 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

307 (3)

308

294 to 318

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

294 °C

Not Available

Available

OPERA

318 °C

OPERA Model Report

Available

TEST

308 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

482 (4)

449

330 to 699

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

330 °C

Not Available

Available

ACD/Labs

699 °C

Not Available

Not Available

OPERA

378 °C

OPERA Model Report

Available

TEST

520 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

101 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

101 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.50e-08 (4)

2.91e-09

0.0 to 5.41e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.41e-08 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

5.80e-09 mmHg

OPERA Model Report

Available

TEST

1.78e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.48

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.50e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.50e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.77

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

80.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

80.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

192 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

192 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

31.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.7 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

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.0 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.22e-01 (1)

- - - -

days

Bioconcentration Factor

-

7.17 (3)

-

5.82

-

4.32 to 11.4

-

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

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.0 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.22e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.22e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

7.17 (3)

5.82

4.32 to 11.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

11.4

Not Available

Available

OPERA

4.32

OPERA Model Report

Available

TEST

5.82

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
mearnsetin
2-(3,5-Dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-
16805-10-0 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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