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Rhamnacine
552-54-5 | DTXSID00203695

Searched by CAS-RN: Found 1 result for '552-54-5'.

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Intrinsic Properties

Molecular Formula: C17H14O7

Average Mass: 330.292 g/mol

Monoisotopic Mass: 330.073953 g/mol

Structural Identifiers

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

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

InChI String: InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3

InChIKey: MYMGKIQXYXSRIJ-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/DTXSID00203695 (accessed July 22, 2018), Rhamnacine

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

-

2.11 (5)

-

2.26

-

1.41 to 2.34

-

Water Solubility

-

4.70e-04 (4)

-

4.00e-04

-

1.48e-04 to 9.31e-04

mol/L

Density

-

1.53 (1)

- - - -

g/cm^3

Flash Point

-

235 (2)

-

235

-

221 to 248

°C

Melting Point

-

240 (4)

-

240

-

226 to 254

°C

Boiling Point

-

466 (5)

-

488

-

323 to 592

°C

Vapor Pressure

-

2.05e-06 (4)

-

6.08e-10

-

7.71e-15 to 8.21e-06

mmHg

LogKoa: Octanol-Air

-

9.29 (1)

- - - - -

Henry's Law

-

5.76e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.11 (5)

2.26

1.41 to 2.34

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.34

Not Available

Not Available

NICEATM

1.41

Not Available

Available

ACD/Labs Consensus

2.32

Not Available

Not Available

ACD/Labs

2.26

Not Available

Not Available

OPERA

2.21

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.70e-04 (4)

4.00e-04

1.48e-04 to 9.31e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.31e-04 mol/L

Not Available

Not Available

NICEATM

4.27e-04 mol/L

Not Available

Available

OPERA

1.48e-04 mol/L

OPERA Model Report

Available

TEST

3.73e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.53 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

235 (2)

235

221 to 248

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

221 °C

Not Available

Not Available

TEST

248 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

240 (4)

240

226 to 254

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

226 °C

Not Available

Not Available

NICEATM

250 °C

Not Available

Available

OPERA

254 °C

OPERA Model Report

Available

TEST

230 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

466 (5)

488

323 to 592

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

528 °C

Not Available

Not Available

NICEATM

323 °C

Not Available

Available

ACD/Labs

592 °C

Not Available

Not Available

OPERA

400 °C

OPERA Model Report

Available

TEST

488 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.05e-06 (4)

6.08e-10

7.71e-15 to 8.21e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.21e-06 mmHg

Not Available

Available

ACD/Labs

7.71e-15 mmHg

Not Available

Not Available

OPERA

1.09e-09 mmHg

OPERA Model Report

Available

TEST

1.26e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.29

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.76e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.76e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

323 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.86e-01 (1)

- - - -

days

Bioconcentration Factor

-

35.7 (3)

-

16.2

-

11.9 to 79.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

323 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

323 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

4.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.86e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.86e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

35.7 (3)

16.2

11.9 to 79.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

16.2

Not Available

Available

OPERA

79.2

OPERA Model Report

Available

TEST

11.9

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Rhamnacine
3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-
552-54-5 Active CAS-RN
3',7-Dimethylquercetin
UNII-276CK9GP9Y FDA Registry Number
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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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