ChemSpider 2D Image | Dimethyl({(2R)-5-[2-(2-methyl-1,4-cyclohexadien-1-yl)ethyl]-2-vinyl-3,4-dihydro-2H-pyran-6-yl}oxy)(2-methyl-2-propanyl)silane | C22H36O2Si

Dimethyl({(2R)-5-[2-(2-methyl-1,4-cyclohexadien-1-yl)ethyl]-2-vinyl-3,4-dihydro-2H-pyran-6-yl}oxy)(2-methyl-2-propanyl)silane

  • Molecular FormulaC22H36O2Si
  • Average mass360.605 Da
  • Monoisotopic mass360.248444 Da
  • ChemSpider ID9264863

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Dimethyl({(2R)-5-[2-(2-methyl-1,4-cyclohexadien-1-yl)ethyl]-2-vinyl-3,4-dihydro-2H-pyran-6-yl}oxy)(2-methyl-2-propanyl)silan [German] [ACD/IUPAC Name]
Dimethyl({(2R)-5-[2-(2-methyl-1,4-cyclohexadien-1-yl)ethyl]-2-vinyl-3,4-dihydro-2H-pyran-6-yl}oxy)(2-methyl-2-propanyl)silane [ACD/IUPAC Name]
Diméthyl({(2R)-5-[2-(2-méthyl-1,4-cyclohexadién-1-yl)éthyl]-2-vinyl-3,4-dihydro-2H-pyran-6-yl}oxy)(2-méthyl-2-propanyl)silane [French] [ACD/IUPAC Name]
Silane, (1,1-dimethylethyl)[[(2R)-2-ethenyl-3,4-dihydro-5-[2-(2-methyl-1,4-cyclohexadien-1-yl)ethyl]-2H-pyran-6-yl]oxy]dimethyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 410.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 166.7±29.1 °C
Index of Refraction: 1.501
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 7.01
ACD/BCF (pH 5.5): 125383.09
ACD/KOC (pH 5.5): 155201.89
ACD/LogD (pH 7.4): 7.01
ACD/BCF (pH 7.4): 125383.09
ACD/KOC (pH 7.4): 155201.89
Polar Surface Area: 18 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 30.7±5.0 dyne/cm
Molar Volume: 375.8±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) =  8.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.0003191
       log Kow used: 8.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7825 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.46  (KowWin est)
  Log Kaw used:  0.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0446
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1815  (months      )
   Biowin4 (Primary Survey Model) :   3.1643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0680
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9891
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 7.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  8.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.000685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.9203 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.516 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   209.449997 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.879 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.137E+005
      Log Koc:  5.330 

 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 = 2.811 (BCF = 647.8)
       log Kow used: 8.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.202 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.943  hours
    Half-Life from Model Lake :      180.4  hours   (7.518 days)

 Removal In Wastewater Treatment:
    Total removal:              94.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.82  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00115         0.111        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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