ChemSpider 2D Image | {[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-3-yl]methyl}(trimethyl)silane | C13H24Si

{[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-3-yl]methyl}(trimethyl)silane

  • Molecular FormulaC13H24Si
  • Average mass208.415 Da
  • Monoisotopic mass208.164734 Da
  • ChemSpider ID9162699

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-3-yl]methyl}(trimethyl)silan [German] [ACD/IUPAC Name]
{[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-3-yl]methyl}(trimethyl)silane [ACD/IUPAC Name]
{[(1R,5S)-6,6-Diméthylbicyclo[3.1.1]hept-2-én-3-yl]méthyl}(triméthyl)silane [French] [ACD/IUPAC Name]
Bicyclo[3.1.1]hept-2-ene, 6,6-dimethyl-3-[(trimethylsilyl)methyl]-, (1R,5S)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 234.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 82.1±20.2 °C
Index of Refraction: 1.464
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 13939.60
ACD/KOC (pH 5.5): 32213.83
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13939.60
ACD/KOC (pH 7.4): 32213.83
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 241.2±3.0 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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.145  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2195
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  1.369  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.1579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2817
   Biowin6 (MITI Non-Linear Model):   0.0892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1047
 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):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 4.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  1.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  1.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0879 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9274
      Log Koc:  3.967 

 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 = 4.039 (BCF = 1.094e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.572 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.475  hours
    Half-Life from Model Lake :      137.1  hours   (5.714 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.12  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    62.85  percent
    Total to Air:               36.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0207          0.52         1000       
   Water     3.6             900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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