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Carda-4,20(22)-dienolide, 3,19-dioxo-14-hydroxy-
3566-39-0 | DTXSID00189162

Searched by CAS-RN: Found 1 result for '3566-39-0'.

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Intrinsic Properties

Molecular Formula: C23H28O5

Average Mass: 384.472 g/mol

Monoisotopic Mass: 384.193674 g/mol

Structural Identifiers

IUPAC Name: 14-Hydroxy-3,19-dioxocarda-4,20(22)-dienolide

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

InChI String: InChI=1S/C23H28O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,13,17-19,27H,2-9,12H2,1H3/t17-,18+,19-,21-,22-,23+/m1/s1

InChIKey: AFBBQIAZHOGXJU-IOEODSHDSA-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/DTXSID00189162 (accessed June 19, 2018), Carda-4,20(22)-dienolide, 3,19-dioxo-14-hydroxy-

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

-

1.25 (5)

-

0.94

-

4.90e-01 to 2.36

-

Water Solubility

-

1.34e-03 (4)

-

1.23e-04

-

1.81e-05 to 5.10e-03

mol/L

Density

-

1.29 (1)

- - - -

g/cm^3

Flash Point

-

245 (2)

-

245

-

213 to 277

°C

Melting Point

-

222 (4)

-

222

-

219 to 227

°C

Boiling Point

-

475 (5)

-

457

-

360 to 609

°C

Vapor Pressure

-

9.45e-10 (4)

-

3.72e-10

-

2.00e-17 to 3.04e-09

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

2.09e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.25 (5)

0.94

4.90e-01 to 2.36

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.94

Not Available

Not Available

NICEATM

4.90e-01

Not Available

Available

ACD/Labs Consensus

1.59

Not Available

Not Available

ACD/Labs

8.82e-01

Not Available

Not Available

OPERA

2.36

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.34e-03 (4)

1.23e-04

1.81e-05 to 5.10e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.10e-03 mol/L

Not Available

Not Available

NICEATM

1.81e-05 mol/L

Not Available

Available

OPERA

3.89e-05 mol/L

OPERA Model Report

Available

TEST

2.07e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

245 (2)

245

213 to 277

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

213 °C

Not Available

Not Available

TEST

277 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

222 (4)

222

219 to 227

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

227 °C

Not Available

Not Available

NICEATM

219 °C

Not Available

Available

OPERA

222 °C

OPERA Model Report

Available

TEST

221 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

475 (5)

457

360 to 609

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

531 °C

Not Available

Not Available

NICEATM

360 °C

Not Available

Available

ACD/Labs

609 °C

Not Available

Not Available

OPERA

420 °C

OPERA Model Report

Available

TEST

457 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.45e-10 (4)

3.72e-10

2.00e-17 to 3.04e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.11e-10 mmHg

Not Available

Available

ACD/Labs

2.00e-17 mmHg

Not Available

Not Available

OPERA

3.04e-09 mmHg

OPERA Model Report

Available

TEST

2.34e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.09e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.09e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

47800 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.16e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

25.7 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.19 (1)

- - - -

days

Bioconcentration Factor

-

4.37 (2)

-

4.37

-

1.02 to 7.72

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

47800 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

47800 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.16e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.16e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

25.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

25.7 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.19 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.37 (2)

4.37

1.02 to 7.72

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.02

Not Available

Available

OPERA

7.72

OPERA Model Report

Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carda-4,20(22)-dienolide, 3,19-dioxo-14-hydroxy-
14-Hydroxy-3,19-dioxocarda-4,20(22)-dienolide
Carda-4,20(22)-dienolide, 14-hydroxy-3,19-dioxo-
3566-39-0 Active CAS-RN
4-18-00-02663 Beilstein Registry Number
4-Anhydrostrophanthidone
BRN 0060986
3,19-Dioxo-14-hydroxycarda-4,20(22)-dienolide
delta(sup 4)-Anhydrostrophanthidone
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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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