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Justicidin D
27041-98-1 | DTXSID60181521

Searched by CAS-RN: Found 1 result for '27041-98-1'.

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Intrinsic Properties

Molecular Formula: C21H14O7

Average Mass: 378.336 g/mol

Monoisotopic Mass: 378.073953 g/mol

Structural Identifiers

IUPAC Name: 9-(2H-1,3-Benzodioxol-5-yl)-5-methoxy-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one

SMILES: COC1=C2C(=O)OCC2=C(C2=CC3=C(OCO3)C=C2)C2=CC3=C(OCO3)C=C12

InChI String: InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3

InChIKey: WOELDRZIQLRDQB-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/DTXSID60181521 (accessed June 23, 2018), Justicidin D

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)

-

3.35

-

2.21 to 3.86

-

Water Solubility

-

2.11e-05 (4)

-

2.11e-05

-

3.00e-08 to 4.21e-05

mol/L

Density

-

1.44 (1)

- - - -

g/cm^3

Flash Point

-

278 (2)

-

278

-

263 to 294

°C

Melting Point

-

199 (4)

-

196

-

160 to 245

°C

Boiling Point

-

504 (5)

-

501

-

328 to 667

°C

Vapor Pressure

-

6.33e-10 (4)

-

4.39e-10

-

1.00e-17 to 1.65e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

7.92e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.12 (5)

3.35

2.21 to 3.86

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.86

Not Available

Not Available

NICEATM

2.21

Not Available

Available

ACD/Labs Consensus

3.35

Not Available

Not Available

ACD/Labs

3.45

Not Available

Not Available

OPERA

2.74

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.11e-05 (4)

2.11e-05

3.00e-08 to 4.21e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.57e-06 mol/L

Not Available

Not Available

NICEATM

3.00e-08 mol/L

Not Available

Available

OPERA

3.66e-05 mol/L

OPERA Model Report

Available

TEST

4.21e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.44 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

278 (2)

278

263 to 294

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

294 °C

Not Available

Not Available

TEST

263 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

199 (4)

196

160 to 245

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

245 °C

Not Available

Not Available

NICEATM

185 °C

Not Available

Available

OPERA

160 °C

OPERA Model Report

Available

TEST

207 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

504 (5)

501

328 to 667

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

570 °C

Not Available

Not Available

NICEATM

328 °C

Not Available

Available

ACD/Labs

667 °C

Not Available

Not Available

OPERA

455 °C

OPERA Model Report

Available

TEST

501 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.33e-10 (4)

4.39e-10

1.00e-17 to 1.65e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.65e-09 mmHg

Not Available

Available

ACD/Labs

1.00e-17 mmHg

Not Available

Not Available

OPERA

2.39e-10 mmHg

OPERA Model Report

Available

TEST

6.40e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.92e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.92e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

65300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.72e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.19 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.03 (1)

- - - -

days

Bioconcentration Factor

-

40.2 (3)

-

33.5

-

32.0 to 55.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

65300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

65300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.72e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.72e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.19 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.03 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

40.2 (3)

33.5

32.0 to 55.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

55.0

Not Available

Available

OPERA

32.0

OPERA Model Report

Available

TEST

33.5

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Justicidin D
9-(2H-1,3-Benzodioxol-5-yl)-5-methoxy-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one, 9-(1,3-benzodioxol-5-yl)-5-methoxy-
27041-98-1 Active CAS-RN
UNII-64H3QN80N2 FDA Registry Number
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-methoxy-9-(3,4-(methylenedioxy)phenyl)-
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-(1,3-benzodioxol-5-yl)-5-methoxy-
Justicidine D
Neojusticin
Neojusticin A
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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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