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3,9-Dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane
6600-31-3 | DTXSID9052343

Searched by CAS-RN: Found 1 result for '6600-31-3'.

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Intrinsic Properties

Molecular Formula: C19H28O4

Average Mass: 320.429 g/mol

Monoisotopic Mass: 320.198759 g/mol

Structural Identifiers

IUPAC Name: 3,9-Di(cyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

SMILES: C1CC(CC=C1)C1OCC2(CO1)COC(OC2)C1CCC=CC1

InChI String: InChI=1S/C19H28O4/c1-3-7-15(8-4-1)17-20-11-19(12-21-17)13-22-18(23-14-19)16-9-5-2-6-10-16/h1-3,5,15-18H,4,6-14H2

InChIKey: WKTJXDHLMJKSGI-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/DTXSID9052343 (accessed July 19, 2018), 3,9-Dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.65 (5)

-

3.86

-

2.67 to 4.37

-

Water Solubility

-

4.52e-05 (4)

-

4.05e-05

-

5.40e-06 to 9.46e-05

mol/L

Density

-

1.14 (2)

-

1.14

-

1.14

g/cm^3

Flash Point

-

157 (2)

-

157

-

133 to 181

°C

Melting Point

-

112 (4)

-

109

-

90.6 to 142

°C

Boiling Point

-

371 (5)

-

372

-

318 to 442

°C

Surface Tension

-

40.7 (2)

-

40.7

-

38.3 to 43.1

dyn/cm

Thermal Conductivity

-

140 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.21e-06 (4)

-

1.25e-06

-

1.38e-07 to 2.19e-06

mmHg

Viscosity

-

9.79 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.82 (1)

- - - - -

Henry's Law

-

1.05e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

88.6 (1)

- - - -

cm^3

Molar Volume

-

280 (1)

- - - -

cm^3

Polarizability

-

35.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.65 (5)

3.86

2.67 to 4.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.37

Not Available

Not Available

NICEATM

3.86

Not Available

Available

ACD/Labs Consensus

3.46

Not Available

Not Available

ACD/Labs

3.89

Not Available

Not Available

OPERA

2.67

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.52e-05 (4)

4.05e-05

5.40e-06 to 9.46e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.40e-06 mol/L

Not Available

Not Available

NICEATM

6.99e-05 mol/L

Not Available

Available

TEST

9.46e-05 mol/L

TEST Report

Not Available

OPERA

1.10e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (2)

1.14

1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.14 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

157 (2)

157

133 to 181

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

133 °C

Not Available

Not Available

TEST

181 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

112 (4)

109

90.6 to 142

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

142 °C

Not Available

Not Available

NICEATM

101 °C

Not Available

Available

TEST

116 °C

TEST Report

Not Available

OPERA

90.6 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

371 (5)

372

318 to 442

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

395 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

442 °C

Not Available

Not Available

TEST

372 °C

TEST Report

Not Available

OPERA

318 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.7 (2)

40.7

38.3 to 43.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.1 dyn/cm

Not Available

Not Available

TEST

38.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

140 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.21e-06 (4)

1.25e-06

1.38e-07 to 2.19e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.13e-06 mmHg

Not Available

Available

ACD/Labs

1.38e-07 mmHg

Not Available

Not Available

TEST

2.19e-06 mmHg

TEST Report

Not Available

OPERA

1.38e-06 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

9.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.79 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.82

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.05e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

88.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

88.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

280 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

280 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

35.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.80e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

24.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.29 (1)

- - - -

days

Bioconcentration Factor

-

38.3 (3)

-

20.4

-

5.31 to 89.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.80e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.80e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

24.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

24.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.29 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

38.3 (3)

20.4

5.31 to 89.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.31

Not Available

Available

TEST

89.1

TEST Report

Not Available

OPERA

20.4

OPERA Model Report

Available

Found 14 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3,9-Dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane
3,9-Di(cyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
2,4,8,10-Tetraoxaspiro[5.5]undecane, 3,9-di-3-cyclohexen-1-yl-
6600-31-3 Active CAS-RN
4-19-00-05691 Beilstein Registry Number
Bis(delta-tetrahydrobenzylidene)pentaerythritol
BRN 0282701
3,9-Di-(3-cyclohexenyl)-2,4,8,10-tetraoxaspiro(5,5)undecane
EINECS 229-542-8
NSC 82301
2,4,8,10-Tetraoxaspiro(5.5)undecane, 3,9-di(3-cyclohexenyl)-
Bis(.DELTA.-tetrahydrobenzylidene)pentaerythritol
107391-70-8 Deleted CAS-RN
75788-94-2 Deleted CAS-RN
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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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