ChemSpider 2D Image | hexamethylcyclotrisiloxane | C6H18O3Si3

hexamethylcyclotrisiloxane

  • Molecular FormulaC6H18O3Si3
  • Average mass222.462 Da
  • Monoisotopic mass222.056366 Da
  • ChemSpider ID10452

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-trioxatrisilinan [German] [ACD/IUPAC Name]
2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-trioxatrisilinane [ACD/IUPAC Name]
2,2,4,4,6,6-Hexaméthyl-1,3,5,2,4,6-trioxatrisilinane [French] [ACD/IUPAC Name]
208-765-4 [EINECS]
541-05-9 [RN]
Cyclic (D3) permethylsiloxane
Cyclotrisiloxane, 2,2,4,4,6,6-hexamethyl- [ACD/Index Name]
hexamethyl-1,3,5,2,4,6-trioxatrisilinane
hexamethylcyclotrisiloxane
MFCD00005943 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EPV75L8O0R [DBID]
235687_ALDRICH [DBID]
302902_ALDRICH [DBID]
AI3-62005 [DBID]
CCRIS 1326 [DBID]
D3 [DBID]
DC 246 [DBID]
LS 8120 [DBID]
SDK 10 [DBID]
UNII:EPV75L8O0R [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      colourless to white crystalline powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable, but moisture sensitive. Incompatible with strong oxidizing agents. Highly flammable. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      11-36/37/38 Alfa Aesar B23028
      26-37-60 Alfa Aesar B23028
      4.1 Alfa Aesar B23028
      Danger Alfa Aesar B23028
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23028
      H228-H315-H319-H335 Alfa Aesar B23028
      P210-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar B23028
      Safety glasses. Remove sources of ignition from the working area. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      620 (estimated with error: 89) NIST Spectra mainlib_133472, replib_10534, replib_238029

    • Retention Index (Normal Alkane):

      825 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      828 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      829 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      830 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      831 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      827 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; Start time: 3 min; CAS no: 541059; Active phase: SP-2100; Carrier gas: He; Data type: Normal alkane RI; Authors: Fischer, G.W.; Kusch, P., An Automated Curie-Point Pyrolysis-High Resolution Gas Chromatography System, LC-GC Int., 6(12), 1993, 760-763.) NIST Spectra nist ri
      833 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 350 C; CAS no: 541059; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Fujimoto, S.; Ohtani, H.; Yamagiwa, K.; Tsuge, S., Study on retention behavior of cyclic siloxanes by high resolution pyrolysis-gas chromatography with a fused silica capillary column, J. Hi. Res. Chromatogr., 13, 1990, 397-404.) NIST Spectra nist ri
      850.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 541059; Active phase: Lucopren G (silicone elastomer); Carrier gas: N2; Substrate: Celite 545 (0.12-0.15 mm); Data type: Normal alkane RI; Authors: Wurst, M.; Churacek, J., Analyse von organosiliciumverbindungen. VI. Retentionsindices der organosiliciumverbindungen bie der gaschromatographie, Collect. Czech. Chem. Commun., 36, 1971, 3497-3506.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 131.0±8.0 °C at 760 mmHg
Vapour Pressure: 11.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 26.4±18.8 °C
Index of Refraction: 1.418
Molar Refractivity: 59.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 28 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 17.6±5.0 dyne/cm
Molar Volume: 235.4±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  113.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29  (Modified Grain method)
    MP  (exp database):  64.5 deg C
    BP  (exp database):  134 deg C
    VP  (exp database):  3.53E+00 mm Hg at 25 deg C
    Subcooled liquid VP: 8.68 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.571
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4416 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.130E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  0.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6416
   Biowin2 (Non-Linear Model)     :   0.4625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0528
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.16E+003 Pa (8.68 mm Hg)
  Log Koa (Koawin est  ): 4.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-009 
       Octanol/air (Koa) model:  2.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.36E-008 
       Mackay model           :  2.07E-007 
       Octanol/air (Koa) model:  2.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8976 E-12 cm3/molecule-sec
      Half-Life =    11.916 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2221
      Log Koc:  3.347 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.739 (BCF = 548.8)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.0635 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.536  hours
    Half-Life from Model Lake :      141.8  hours   (5.909 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.13  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    33.71  percent
    Total to Air:               63.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.4            494          1000       
   Water     16.9            900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 461 hr

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