ChemSpider 2D Image | Cyclohexene, 3,3,5,5-tetramethyl-1-(trimethylsilyloxy)- | C13H26OSi

Cyclohexene, 3,3,5,5-tetramethyl-1-(trimethylsilyloxy)-

  • Molecular FormulaC13H26OSi
  • Average mass226.430 Da
  • Monoisotopic mass226.175293 Da
  • ChemSpider ID531183

More details:

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

Cyclohexene, 3,3,5,5-tetramethyl-1-(trimethylsilyloxy)-
Cyclohexene, 3,3,5,5-tetramethyl-1-[(trimethylsilyl)oxy]- [ACD/Index Name]
Trimethyl[(3,3,5,5-tetramethyl-1-cyclohexen-1-yl)oxy]silan [German] [ACD/IUPAC Name]
Trimethyl[(3,3,5,5-tetramethyl-1-cyclohexen-1-yl)oxy]silane [ACD/IUPAC Name]
Triméthyl[(3,3,5,5-tétraméthyl-1-cyclohexén-1-yl)oxy]silane [French] [ACD/IUPAC Name]
143586-27-0 [RN]
SILANE, TRIMETHYL[(3,3,5,5-TETRAMETHYL-1-CYCLOHEXEN-1-YL)OXY]-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 215.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 77.2±8.7 °C
Index of Refraction: 1.453
Molar Refractivity: 70.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2559.35
ACD/KOC (pH 5.5): 9574.92
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2559.35
ACD/KOC (pH 7.4): 9574.92
Polar Surface Area: 9 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 24.3±5.0 dyne/cm
Molar Volume: 260.4±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.062  (Modified Grain method)
    Subcooled liquid VP: 0.0819 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3772
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.897E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  1.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2719
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2222
   Biowin6 (MITI Non-Linear Model):   0.0707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7029
 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):  10.9 Pa (0.0819 mm Hg)
  Log Koa (Koawin est  ): 4.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-007 
       Octanol/air (Koa) model:  5.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.92E-006 
       Mackay model           :  2.2E-005 
       Octanol/air (Koa) model:  4.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5798 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.19E+004
      Log Koc:  4.076 

 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 = 3.741 (BCF = 5514)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.638 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.537  hours
    Half-Life from Model Lake :      142.9  hours   (5.956 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.53  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    59.11  percent
    Total to Air:               40.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           2.54         1000       
   Water     5.89            900          1000       
   Soil      32.9            1.8e+003     1000       
   Sediment  61              8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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