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Octadecamethylcyclononasiloxane
556-71-8 | DTXSID5060308

Searched by CAS-RN: Found 1 result for '556-71-8'.

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Intrinsic Properties

Molecular Formula: C18H54O9Si9

Average Mass: 667.386 g/mol

Monoisotopic Mass: 666.169122 g/mol

Structural Identifiers

IUPAC Name: Octadecamethylcyclononasiloxane

SMILES: C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1

InChI String: InChI=1S/C18H54O9Si9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1-18H3

InChIKey: ISXOGOLHEGHGQF-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/DTXSID5060308 (accessed May 21, 2018), Octadecamethylcyclononasiloxane

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

8.54 (3)

-

8.19

-

7.73 to 9.70

-

Water Solubility

-

6.17e-08 (4)

-

2.70e-08

-

2.23e-11 to 1.93e-07

mol/L

Density

-

9.82e-01 (2)

-

9.82e-01

-

9.82e-01 to 9.83e-01

g/cm^3

Flash Point

-

198 (2)

-

198

-

198

°C

Melting Point

-

26.4 (4)

-

20.7

-

-17.1 to 81.5

°C

Boiling Point

-

324 (5)

-

301

-

282 to 416

°C

Surface Tension

-

20.5 (1)

- - - -

dyn/cm

Vapor Pressure

1.77e-05 (1)

9.81e-05 (4)

-

2.78e-05

1.77e-05

9.77e-07 to 3.36e-04

mmHg

LogKoa: Octanol-Air

-

8.97 (1)

- - - - -

Henry's Law

-

2.47 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.44 (1)

- - - - -

Molar Refractivity

-

178 (1)

- - - -

cm^3

Molar Volume

-

679 (1)

- - - -

cm^3

Polarizability

-

70.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.54 (3)

8.19

7.73 to 9.70

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.19

Not Available

Not Available

NICEATM

9.70

Not Available

Available

OPERA

7.73

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.17e-08 (4)

2.70e-08

2.23e-11 to 1.93e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.63e-10 mol/L

Not Available

Not Available

NICEATM

1.93e-07 mol/L

Not Available

Available

OPERA

5.38e-08 mol/L

OPERA Model Report

Available

TEST

2.23e-11 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.82e-01 (2)

9.82e-01

9.82e-01 to 9.83e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.83e-01 g/cm^3

Not Available

Not Available

TEST

9.82e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

198 (2)

198

198

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

198 °C

Not Available

Not Available

TEST

198 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

26.4 (4)

20.7

-17.1 to 81.5

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

81.5 °C

Not Available

Not Available

NICEATM

30.2 °C

Not Available

Available

OPERA

-17.1 °C

OPERA Model Report

Available

TEST

11.2 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

324 (5)

301

282 to 416

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

282 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

ACD/Labs

416 °C

Not Available

Not Available

OPERA

295 °C

OPERA Model Report

Available

TEST

323 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

20.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

1.77e-05 (1)

-

1.77e-05

Predicted

9.81e-05 (4)

2.78e-05

9.77e-07 to 3.36e-04

Experimental

Source

Result

PhysPropNCCT

1.77e-05 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.14e-05 mmHg

Not Available

Available

ACD/Labs

9.77e-07 mmHg

Not Available

Not Available

OPERA

2.42e-05 mmHg

OPERA Model Report

Available

TEST

3.36e-04 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.97 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.97

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.47 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.44

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

178 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

178 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

679 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

679 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

70.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

132000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.47e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

215 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

16.3 (1)

- - - -

days

Bioconcentration Factor

-

22800 (2)

-

22800

-

12.9 to 45500

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

132000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

132000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.47e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.47e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

215 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

215 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

16.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

16.3 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

22800 (2)

22800

12.9 to 45500

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

45500

Not Available

Available

OPERA

12.9

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Octadecamethylcyclononasiloxane
Cyclononasiloxane, 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-octadecamethyl-
556-71-8 Active 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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