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Liconeolignan
82209-75-4 | DTXSID20231632

Searched by CAS-RN: Found 1 result for '82209-75-4'.

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Intrinsic Properties

Molecular Formula: C21H22O5

Average Mass: 354.402 g/mol

Monoisotopic Mass: 354.146724 g/mol

Structural Identifiers

IUPAC Name: 2-[4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,6-dimethoxy-1-benzofuran-3-ol

SMILES: COC1=C(OC)C=C2C(O)=C(OC2=C1)C1=CC(CC=C(C)C)=C(O)C=C1

InChI String: InChI=1S/C21H22O5/c1-12(2)5-6-13-9-14(7-8-16(13)22)21-20(23)15-10-18(24-3)19(25-4)11-17(15)26-21/h5,7-11,22-23H,6H2,1-4H3

InChIKey: KRWXHCWICDLYOY-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/DTXSID20231632 (accessed July 22, 2018), Liconeolignan

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

-

4.37 (5)

-

4.03

-

3.74 to 5.34

-

Water Solubility

-

1.97e-04 (4)

-

2.06e-06

-

3.75e-07 to 7.84e-04

mol/L

Density

-

1.24 (2)

-

1.24

-

1.21 to 1.28

g/cm^3

Flash Point

-

250 (2)

-

250

-

245 to 254

°C

Melting Point

-

186 (4)

-

185

-

156 to 218

°C

Boiling Point

-

432 (5)

-

439

-

307 to 511

°C

Surface Tension

-

46.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.34e-08 (4)

-

1.28e-09

-

1.85e-10 to 1.31e-07

mmHg

LogKoa: Octanol-Air

-

9.49 (1)

- - - - -

Henry's Law

-

5.18e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

101 (1)

- - - -

cm^3

Molar Volume

-

292 (1)

- - - -

cm^3

Polarizability

-

40.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.37 (5)

4.03

3.74 to 5.34

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.34

Not Available

Not Available

NICEATM

3.91

Not Available

Available

ACD/Labs Consensus

3.74

Not Available

Not Available

ACD/Labs

4.03

Not Available

Not Available

OPERA

4.83

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.97e-04 (4)

2.06e-06

3.75e-07 to 7.84e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.72e-06 mol/L

Not Available

Not Available

NICEATM

3.75e-07 mol/L

Not Available

Available

OPERA

7.84e-04 mol/L

OPERA Model Report

Available

TEST

2.39e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (2)

1.24

1.21 to 1.28

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.21 g/cm^3

Not Available

Not Available

TEST

1.28 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

250 (2)

250

245 to 254

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

254 °C

Not Available

Not Available

TEST

245 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

186 (4)

185

156 to 218

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

218 °C

Not Available

Not Available

NICEATM

182 °C

Not Available

Available

OPERA

188 °C

OPERA Model Report

Available

TEST

156 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

432 (5)

439

307 to 511

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

511 °C

Not Available

Not Available

NICEATM

307 °C

Not Available

Available

ACD/Labs

496 °C

Not Available

Not Available

OPERA

408 °C

OPERA Model Report

Available

TEST

439 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.34e-08 (4)

1.28e-09

1.85e-10 to 1.31e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.08e-09 mmHg

Not Available

Available

ACD/Labs

1.85e-10 mmHg

Not Available

Not Available

OPERA

1.31e-07 mmHg

OPERA Model Report

Available

TEST

4.78e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.18e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.18e-11 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

101 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

101 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

292 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

292 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

40.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

13500 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.70e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.49e-01 (1)

- - - -

days

Bioconcentration Factor

-

654 (3)

-

115

-

84.7 to 1760

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

13500 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13500 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.70e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.70e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.49e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

654 (3)

115

84.7 to 1760

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1760

Not Available

Available

OPERA

84.7

OPERA Model Report

Available

TEST

115

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Liconeolignan
2-[4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,6-dimethoxy-1-benzofuran-3-ol
3-Benzofuranol, 2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-5,6-dimethoxy-
82209-75-4 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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