ChemSpider 2D Image | [(1R,5S)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl](trimethyl)silane | C13H24Si

[(1R,5S)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl](trimethyl)silane

  • Molecular FormulaC13H24Si
  • Average mass208.415 Da
  • Monoisotopic mass208.164734 Da
  • ChemSpider ID8878944

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(1R,5S)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl](trimethyl)silan [German] [ACD/IUPAC Name]
[(1R,5S)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl](trimethyl)silane [ACD/IUPAC Name]
[(1R,5S)-5-Isopropényl-2-méthyl-2-cyclohexén-1-yl](triméthyl)silane [French] [ACD/IUPAC Name]
Cyclohexene, 1-methyl-4-(1-methylethenyl)-6-(trimethylsilyl)-, (4S,6R)- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 244.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 87.1±20.9 °C
Index of Refraction: 1.458
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10721.25
ACD/KOC (pH 5.5): 26695.55
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10721.25
ACD/KOC (pH 7.4): 26695.55
Polar Surface Area: 0 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 22.9±5.0 dyne/cm
Molar Volume: 249.7±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08453
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.893E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  1.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.5123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1771
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0565
 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):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 4.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  2.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  1.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1425 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9642
      Log Koc:  3.984 

 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 = 4.413 (BCF = 2.587e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.14 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      137.1  hours   (5.714 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    65.29  percent
    Total to Air:               33.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0119          0.459        1000       
   Water     2.55            900          1000       
   Soil      27.5            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 2.46e+003 hr

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