ChemSpider 2D Image | Methyl 3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methylene-6-heptenoate | C15H28O3Si

Methyl 3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methylene-6-heptenoate

  • Molecular FormulaC15H28O3Si
  • Average mass284.466 Da
  • Monoisotopic mass284.180786 Da
  • ChemSpider ID9612458

More details:

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

3-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-méthylène-6-hepténoate de méthyle [French] [ACD/IUPAC Name]
6-Heptenoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methylene-, methyl ester [ACD/Index Name]
Methyl 3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methylene-6-heptenoate [ACD/IUPAC Name]
Methyl-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methylen-6-heptenoat [German] [ACD/IUPAC 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: 313.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 119.2±23.4 °C
Index of Refraction: 1.445
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3339.77
ACD/KOC (pH 5.5): 11584.33
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3339.77
ACD/KOC (pH 7.4): 11584.33
Polar Surface Area: 36 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 312.1±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00395  (Modified Grain method)
    Subcooled liquid VP: 0.00532 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):  0.3687
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -2.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6024
   Biowin2 (Non-Linear Model)     :   0.7901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3588
   Biowin6 (MITI Non-Linear Model):   0.1390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2852
 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):  0.709 Pa (0.00532 mm Hg)
  Log Koa (Koawin est  ): 7.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-006 
       Octanol/air (Koa) model:  8.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000153 
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.000701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4263 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.056 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7381
      Log Koc:  3.868 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.459 (BCF = 2875)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.462  hours
    Half-Life from Model Lake :      222.8  hours   (9.285 days)

 Removal In Wastewater Treatment:
    Total removal:              87.06  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.69  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           3.05         1000       
   Water     6.85            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  36.1            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement