ChemSpider 2D Image | MFCD00144215 | C12H36O6Si6

MFCD00144215

  • Molecular FormulaC12H36O6Si6
  • Average mass444.924 Da
  • Monoisotopic mass444.112732 Da
  • ChemSpider ID10449

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2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane
2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane
208-762-8 [EINECS]
540-97-6 [RN]
Cyclohexasiloxane, 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl- [ACD/Index Name]
CYCLOMETHICONE 6
Dodecamethylcyclohexasiloxan [German] [ACD/IUPAC Name]
Dodecamethylcyclohexasiloxane [ACD/IUPAC Name]
Dodécaméthylcyclohexasiloxane [French] [ACD/IUPAC Name]
MFCD00144215
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

XHK3U310BA [DBID]
UNII:XHK3U310BA [DBID]
UNII-XHK3U310BA [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1240 (estimated with error: 89) NIST Spectra mainlib_237070, replib_52166, replib_152201
    • Retention Index (Normal Alkane):

      1348 (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: 540976; 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
      1350 (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: 540976; 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
      1351 (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: 540976; 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
      1353 (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: 540976; 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
      1359 (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: 540976; 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
      1339 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; CAS no: 540976; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Richmond, R.; Pombo-Villar, E., Short communication. Use of persistent trace gas chromatography artifacts for the calculation of pseudo-Sadtler retention indices, J. Chromatogr. A, 811, 1998, 241-245.) NIST Spectra nist ri
      1341 (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: 540976; 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
      1363 (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: 540976; 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
      1319.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 540976; 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
    • Retention Index (Linear):

      1342 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 35 C; End T: 320 C; End time: 10 min; CAS no: 540976; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Richmond, R.; Pombo-Villar, E., Short communication. Use of persistent trace gas chromatography artifacts for the calculation of pseudo-Sadtler retention indices, J. Chromatogr. A, 811, 1998, 241-245.) NIST Spectra nist ri
      1349.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 540976; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 245.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 124.4±23.0 °C
Index of Refraction: 1.431
Molar Refractivity: 118.5±0.4 cm3
#H bond acceptors: 6
#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: 55 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 19.5±5.0 dyne/cm
Molar Volume: 458.4±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -3 deg C
    BP  (exp database):  245 deg C
    VP  (exp database):  2.25E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.005007
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.151E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  0.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5357
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2159  (months      )
   Biowin4 (Primary Survey Model) :   3.2058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6066
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1188
 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):  3 Pa (0.0225 mm Hg)
  Log Koa (Koawin est  ): 5.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  7.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-005 
       Mackay model           :  8E-005 
       Octanol/air (Koa) model:  6.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7952 E-12 cm3/molecule-sec
      Half-Life =     5.958 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.174E+006
      Log Koc:  6.070 

 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 = 4.173 (BCF = 1.489e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.165 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.16  hours
    Half-Life from Model Lake :      200.4  hours   (8.351 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.15  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    73.01  percent
    Total to Air:               23.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.881           143          1000       
   Water     2.11            1.44e+003    1000       
   Soil      35.9            2.88e+003    1000       
   Sediment  61.1            1.3e+004     0          
     Persistence Time: 3.41e+003 hr




                    

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