ChemSpider 2D Image | {[(3R)-1-(3-Methoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)-4-methylene-3-hexanyl]oxy}(dimethyl)(2-methyl-2-propanyl)silane | C22H36O2Si

{[(3R)-1-(3-Methoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)-4-methylene-3-hexanyl]oxy}(dimethyl)(2-methyl-2-propanyl)silane

  • Molecular FormulaC22H36O2Si
  • Average mass360.605 Da
  • Monoisotopic mass360.248444 Da
  • ChemSpider ID8514057

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

{[(3R)-1-(3-Methoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)-4-methylen-3-hexanyl]oxy}(dimethyl)(2-methyl-2-propanyl)silan [German] [ACD/IUPAC Name]
{[(3R)-1-(3-Methoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)-4-methylene-3-hexanyl]oxy}(dimethyl)(2-methyl-2-propanyl)silane [ACD/IUPAC Name]
{[(3R)-1-(3-Méthoxybicyclo[4.2.0]octa-1,3,5-trién-7-yl)-4-méthylène-3-hexanyl]oxy}(diméthyl)(2-méthyl-2-propanyl)silane [French] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene, 7-[(3R)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-methylenehexyl]-3-methoxy- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 423.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 171.4±27.7 °C
Index of Refraction: 1.493
Molar Refractivity: 110.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 53848.31
ACD/KOC (pH 5.5): 84752.88
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 53848.31
ACD/KOC (pH 7.4): 84752.88
Polar Surface Area: 18 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 381.4±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) =  8.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-006  (Modified Grain method)
    Subcooled liquid VP: 3.48E-005 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):  0.0002244
       log Kow used: 8.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0096097 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.655E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.64  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6332
   Biowin2 (Non-Linear Model)     :   0.3935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9823  (months      )
   Biowin4 (Primary Survey Model) :   3.1141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0258
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6015
 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):  0.00464 Pa (3.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000647 
       Octanol/air (Koa) model:  0.00467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.0492 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.9586 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.383E+006
      Log Koc:  6.141 

 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 = 2.566 (BCF = 368.2)
       log Kow used: 8.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000562 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.916  hours
    Half-Life from Model Lake :        202  hours   (8.415 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0174          1.73         1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement