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4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-
36052-37-6 | DTXSID80189620

Searched by CAS-RN: Found 1 result for '36052-37-6'.

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Intrinsic Properties

Molecular Formula: C16H14O4

Average Mass: 270.284 g/mol

Monoisotopic Mass: 270.089209 g/mol

Structural Identifiers

IUPAC Name: (2S)-7-Hydroxy-5-methoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one

SMILES: COC1=C2C(=O)C[C@H](OC2=CC(O)=C1)C1=CC=CC=C1

InChI String: InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1

InChIKey: QQQCWVDPMPFUGF-ZDUSSCGKSA-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/DTXSID80189620 (accessed July 19, 2018), 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-

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

-

2.95 (5)

-

2.88

-

2.09 to 3.71

-

Water Solubility

-

3.24e-04 (4)

-

1.88e-04

-

2.53e-05 to 8.94e-04

mol/L

Density

-

1.34 (1)

- - - -

g/cm^3

Flash Point

-

197 (2)

-

197

-

189 to 204

°C

Melting Point

224 (1)

183 (4)

-

179

224

166 to 209

°C

Boiling Point

495 (1)

398 (5)

-

397

495

335 to 495

°C

Surface Tension

-

42.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

142 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.10e-05 (4)

-

4.64e-08

-

2.03e-10 to 1.64e-04

mmHg

Viscosity

-

54.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.9 (1)

- - - - -

Henry's Law

-

4.18e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.95 (5)

2.88

2.09 to 3.71

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.88

Not Available

Not Available

NICEATM

2.09

Not Available

Available

ACD/Labs Consensus

3.27

Not Available

Not Available

ACD/Labs

3.71

Not Available

Not Available

OPERA

2.79

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.24e-04 (4)

1.88e-04

2.53e-05 to 8.94e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.94e-04 mol/L

Not Available

Not Available

NICEATM

2.53e-05 mol/L

Not Available

Available

OPERA

1.89e-04 mol/L

OPERA Model Report

Available

TEST

1.88e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

197 (2)

197

189 to 204

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

189 °C

Not Available

Not Available

TEST

204 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

224 (1)

-

224

Predicted

183 (4)

179

166 to 209

Experimental

Source

Result

Biosynth

224 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

166 °C

Not Available

Not Available

NICEATM

174 °C

Not Available

Available

OPERA

209 °C

OPERA Model Report

Available

TEST

183 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

495 (1)

-

495

Predicted

398 (5)

397

335 to 495

Experimental

Source

Result

Biosynth

495 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

414 °C

Not Available

Not Available

NICEATM

335 °C

Not Available

Available

ACD/Labs

495 °C

Not Available

Not Available

OPERA

348 °C

OPERA Model Report

Available

TEST

397 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

42.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

142 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

142 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.10e-05 (4)

4.64e-08

2.03e-10 to 1.64e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.64e-04 mmHg

Not Available

Available

ACD/Labs

2.03e-10 mmHg

Not Available

Not Available

OPERA

2.74e-08 mmHg

OPERA Model Report

Available

TEST

6.53e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

54.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

54.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.9

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.18e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.18e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

313 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.60e-01 (1)

- - - -

days

Bioconcentration Factor

-

35.1 (3)

-

37.5

-

24.4 to 43.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

313 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

313 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.66e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-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

3.60e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.60e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

35.1 (3)

37.5

24.4 to 43.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

37.5

Not Available

Available

OPERA

43.3

OPERA Model Report

Available

TEST

24.4

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-
(2S)-7-Hydroxy-5-methoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one
36052-37-6 Active CAS-RN
(2S)-7-Hydroxy-5-methoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one
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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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