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Search term: C11H22O4Si (Found by molecular formula)
ChemSpider 2D Image | Methyl 4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-oxobutanoate | C11H22O4Si

Methyl 4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-oxobutanoate

  • Molecular FormulaC11H22O4Si
  • Average mass246.376 Da
  • Monoisotopic mass246.128738 Da
  • ChemSpider ID9577252

More details:

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

4-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-oxo-, methyl ester [ACD/Index Name]
Methyl 4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-oxobutanoate [ACD/IUPAC Name]
Methyl-4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-oxobutanoat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 96.2±18.2 °C
Index of Refraction: 1.429
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.31
ACD/KOC (pH 5.5): 499.29
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.31
ACD/KOC (pH 7.4): 499.29
Polar Surface Area: 53 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 252.9±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00698  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  584.3
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.873E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -4.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6205
   Biowin2 (Non-Linear Model)     :   0.8660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4918
   Biowin6 (MITI Non-Linear Model):   0.3173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2483
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 6.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  8.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6903 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.6
      Log Koc:  2.007 

 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 = 0.767 (BCF = 5.851)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1932  hours   (80.51 days)
    Half-Life from Model Lake : 2.121E+004  hours   (883.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.52            9.99         1000       
   Water     32.2            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 806 hr

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