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7-Methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one
4253-00-3 | DTXSID30195317

Searched by CAS-RN: Found 1 result for '4253-00-3'.

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Intrinsic Properties

Molecular Formula: C18H14O6

Average Mass: 326.304 g/mol

Monoisotopic Mass: 326.079038 g/mol

Structural Identifiers

IUPAC Name: 7-Methoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one

SMILES: COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1OC

InChI String: InChI=1S/C18H14O6/c1-20-10-3-4-11-15(5-10)22-8-13(18(11)19)12-6-16-17(24-9-23-16)7-14(12)21-2/h3-8H,9H2,1-2H3

InChIKey: MSPWKPQQHHCXLR-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/DTXSID30195317 (accessed July 23, 2018), 7-Methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one

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

-

3.12 (5)

-

3.28

-

1.92 to 3.73

-

Water Solubility

-

7.18e-05 (4)

-

5.01e-05

-

1.48e-05 to 1.72e-04

mol/L

Density

-

1.31 (1)

- - - -

g/cm^3

Flash Point

-

224 (2)

-

224

-

223 to 226

°C

Melting Point

-

149 (4)

-

172

-

60.4 to 191

°C

Boiling Point

-

424 (5)

-

440

-

323 to 508

°C

Vapor Pressure

-

8.54e-09 (4)

-

4.53e-09

-

1.29e-10 to 2.50e-08

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

5.97e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.12 (5)

3.28

1.92 to 3.73

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.73

Not Available

Not Available

NICEATM

1.92

Not Available

Available

ACD/Labs Consensus

3.28

Not Available

Not Available

ACD/Labs

3.54

Not Available

Not Available

OPERA

3.16

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.18e-05 (4)

5.01e-05

1.48e-05 to 1.72e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.71e-05 mol/L

Not Available

Not Available

NICEATM

1.72e-04 mol/L

Not Available

Available

OPERA

1.48e-05 mol/L

OPERA Model Report

Available

TEST

8.32e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

224 (2)

224

223 to 226

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

226 °C

Not Available

Not Available

TEST

223 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

149 (4)

172

60.4 to 191

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

191 °C

Not Available

Not Available

NICEATM

187 °C

Not Available

Available

OPERA

60.4 °C

OPERA Model Report

Available

TEST

156 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

424 (5)

440

323 to 508

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

454 °C

Not Available

Not Available

NICEATM

323 °C

Not Available

Available

ACD/Labs

508 °C

Not Available

Not Available

OPERA

395 °C

OPERA Model Report

Available

TEST

440 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.54e-09 (4)

4.53e-09

1.29e-10 to 2.50e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.50e-08 mmHg

Not Available

Available

ACD/Labs

2.02e-10 mmHg

Not Available

Not Available

OPERA

1.29e-10 mmHg

OPERA Model Report

Available

TEST

8.85e-09 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

5.97e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.97e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

73800 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.78e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.26 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.84 (1)

- - - -

days

Bioconcentration Factor

-

34.4 (3)

-

29.9

-

28.5 to 44.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

73800 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

73800 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.78e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.26 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.84 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

34.4 (3)

29.9

28.5 to 44.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

44.8

Not Available

Available

OPERA

28.5

OPERA Model Report

Available

TEST

29.9

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
7-Methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one
7-Methoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 7-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-
4253-00-3 Active CAS-RN
NSC 382030
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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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