ChemSpider 2D Image | Cyclohexene, 3-ethyl-1-trimethylsilyloxy- | C11H22OSi

Cyclohexene, 3-ethyl-1-trimethylsilyloxy-

  • Molecular FormulaC11H22OSi
  • Average mass198.377 Da
  • Monoisotopic mass198.143997 Da
  • ChemSpider ID519813

More details:

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

[(3-Ethyl-1-cyclohexen-1-yl)oxy](trimethyl)silan [German] [ACD/IUPAC Name]
[(3-Ethyl-1-cyclohexen-1-yl)oxy](trimethyl)silane [ACD/IUPAC Name]
[(3-Éthyl-1-cyclohexén-1-yl)oxy](triméthyl)silane [French] [ACD/IUPAC Name]
Cyclohexene, 3-ethyl-1-[(trimethylsilyl)oxy]- [ACD/Index Name]
Cyclohexene, 3-ethyl-1-trimethylsilyloxy-
(3-ethylcyclohexen-1-yl)oxy-trimethylsilane
[(3-Ethyl-1-cyclohexen-1-yl)oxy]trimethylsilane
160915-46-8 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 204.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 69.8±8.7 °C
Index of Refraction: 1.450
Molar Refractivity: 61.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 726.97
ACD/KOC (pH 5.5): 3889.35
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 726.97
ACD/KOC (pH 7.4): 3889.35
Polar Surface Area: 9 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 24.0±5.0 dyne/cm
Molar Volume: 227.4±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.165  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.724
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  561.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  1.170  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6531
   Biowin2 (Non-Linear Model)     :   0.5478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7608  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2508
   Biowin6 (MITI Non-Linear Model):   0.1105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1497
 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):  20.4 Pa (0.153 mm Hg)
  Log Koa (Koawin est  ): 3.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-007 
       Octanol/air (Koa) model:  1.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-006 
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  1.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5748 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 8.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6595
      Log Koc:  3.819 

 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 = 3.100 (BCF = 1258)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.362 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.44  hours
    Half-Life from Model Lake :      133.8  hours   (5.575 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.51  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    46.79  percent
    Total to Air:               52.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.624           1.56         1000       
   Water     24.8            360          1000       
   Soil      50.3            720          1000       
   Sediment  24.3            3.24e+003    0          
     Persistence Time: 244 hr

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