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Dienedione
5173-46-6 | DTXSID10199676

Searched by CAS-RN: Found 1 result for '5173-46-6'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C18H22O2

Average Mass: 270.372 g/mol

Monoisotopic Mass: 270.161980 g/mol

Structural Identifiers

IUPAC Name: Estra-4,9-diene-3,17-dione

SMILES: C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O

InChI String: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1

InChIKey: BHTWZQKERRCPRZ-RYRKJORJSA-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/DTXSID10199676 (accessed April 25, 2018), Dienedione

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

-

2.56 (5)

-

2.39

-

2.28 to 3.00

-

Water Solubility

-

3.48e-04 (4)

-

3.62e-04

-

4.47e-06 to 6.64e-04

mol/L

Density

-

1.15 (1)

- - - -

g/cm^3

Flash Point

-

179 (2)

-

179

-

173 to 184

°C

Melting Point

-

143 (4)

-

142

-

132 to 156

°C

Boiling Point

466 (1)

381 (5)

-

368

466

339 to 467

°C

Surface Tension

-

44.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.46e-07 (4)

-

3.29e-08

-

7.03e-09 to 2.91e-06

mmHg

LogKoa: Octanol-Air

-

8.90 (1)

- - - - -

Henry's Law

-

3.68e-04 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.56 (5)

2.39

2.28 to 3.00

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.35

Not Available

Not Available

NICEATM

2.39

Not Available

Available

ACD/Labs Consensus

2.77

Not Available

Not Available

ACD/Labs

2.28

Not Available

Not Available

OPERA

3.00

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.48e-04 (4)

3.62e-04

4.47e-06 to 6.64e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.64e-04 mol/L

Not Available

Not Available

NICEATM

4.47e-06 mol/L

Not Available

Available

OPERA

6.40e-04 mol/L

OPERA Model Report

Available

TEST

8.28e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.15 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

179 (2)

179

173 to 184

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

173 °C

Not Available

Not Available

TEST

184 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

143 (4)

142

132 to 156

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

145 °C

Not Available

Not Available

NICEATM

132 °C

Not Available

Available

OPERA

139 °C

OPERA Model Report

Available

TEST

156 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

466 (1)

-

466

Predicted

381 (5)

368

339 to 467

Experimental

Source

Result

Biosynth

466 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

387 °C

Not Available

Not Available

NICEATM

339 °C

Not Available

Available

ACD/Labs

467 °C

Not Available

Not Available

OPERA

341 °C

OPERA Model Report

Available

TEST

368 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

44.8 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.46e-07 (4)

3.29e-08

7.03e-09 to 2.91e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.91e-06 mmHg

Not Available

Available

ACD/Labs

7.03e-09 mmHg

Not Available

Not Available

OPERA

2.76e-08 mmHg

OPERA Model Report

Available

TEST

3.83e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.90

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.68e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.68e-04 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

37900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.53e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

25.8 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.75e-01 (1)

- - - -

days

Bioconcentration Factor

-

27.0 (3)

-

20.6

-

12.4 to 47.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

37900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

37900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.53e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

25.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

25.8 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.75e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.75e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

27.0 (3)

20.6

12.4 to 47.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

12.4

Not Available

Available

OPERA

20.6

OPERA Model Report

Available

TEST

47.9

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dienedione
Estra-4,9-diene-3,17-dione
5173-46-6 Active CAS-RN
Estra-4,9-diene-3,17-dione
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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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