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ChemSpider 2D Image | Bis(trimethylsilyl) ethyl(methyl)malonate | C12H26O4Si2

Bis(trimethylsilyl) ethyl(methyl)malonate

  • Molecular FormulaC12H26O4Si2
  • Average mass290.503 Da
  • Monoisotopic mass290.136963 Da
  • ChemSpider ID512869

More details:






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

Bis(trimethylsilyl) ethyl(methyl)malonate [ACD/IUPAC Name]
Bis(trimethylsilyl)-ethyl(methyl)malonat [German] [ACD/IUPAC Name]
Éthyl(méthyl)malonate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Propanedioic acid, 2-ethyl-2-methyl-, bis(trimethylsilyl) ester [ACD/Index Name]
Bis(trimethylsilyl) 2-ethyl-2-methylmalonate
Ethylmethylmalonic acid, bis(trimethylsilyl) ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 256.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 90.4±15.4 °C
Index of Refraction: 1.429
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.06
ACD/KOC (pH 5.5): 2039.68
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 295.06
ACD/KOC (pH 7.4): 2039.68
Polar Surface Area: 53 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 305.1±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0532  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.056
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1511.3 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 :   3.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.926E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -1.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4253
   Biowin2 (Non-Linear Model)     :   0.0552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0318
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1087
 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):  6.76 Pa (0.0507 mm Hg)
  Log Koa (Koawin est  ): 6.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-007 
       Octanol/air (Koa) model:  1.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-005 
       Mackay model           :  3.55E-005 
       Octanol/air (Koa) model:  9.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3810 E-12 cm3/molecule-sec
      Half-Life =     4.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.6
      Log Koc:  2.380 

 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 = 3.015 (BCF = 1036)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.000344 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.64  hours
    Half-Life from Model Lake :      193.5  hours   (8.064 days)

 Removal In Wastewater Treatment:
    Total removal:              73.34  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    69.20  percent
    Total to Air:                3.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.49            108          1000       
   Water     8.84            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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