ChemSpider 2D Image | Bis(trimethylsilyl) (2E)-2-methyl-2-butenedioate | C11H22O4Si2

Bis(trimethylsilyl) (2E)-2-methyl-2-butenedioate

  • Molecular FormulaC11H22O4Si2
  • Average mass274.461 Da
  • Monoisotopic mass274.105652 Da
  • ChemSpider ID20122329

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Méthyl-2-butènedioate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
2-Butenedioic acid, 2-methyl-, bis(trimethylsilyl) ester
2-Butenedioic acid, 2-methyl-, bis(trimethylsilyl) ester, (2E)- [ACD/Index Name]
Bis(trimethylsilyl) (2E)-2-methyl-2-butenedioate [ACD/IUPAC Name]
Bis(trimethylsilyl)-(2E)-2-methyl-2-butendioat [German] [ACD/IUPAC Name]
(E)-2-METHYL-2-BUTENEDIOIC 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: 242.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 83.6±18.2 °C
Index of Refraction: 1.437
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.64
ACD/KOC (pH 5.5): 1492.04
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.64
ACD/KOC (pH 7.4): 1492.04
Polar Surface Area: 53 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 282.0±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0514  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5033
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7262.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.688E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -2.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6169
   Biowin2 (Non-Linear Model)     :   0.2914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0953
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2056
 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):  6.55 Pa (0.0491 mm Hg)
  Log Koa (Koawin est  ): 7.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-007 
       Octanol/air (Koa) model:  1.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-005 
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  0.00128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6789 E-12 cm3/molecule-sec
      Half-Life =     0.916 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.990 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.9
      Log Koc:  2.161 

 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 = 3.389 (BCF = 2447)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.37  hours
    Half-Life from Model Lake :      295.7  hours   (12.32 days)

 Removal In Wastewater Treatment:
    Total removal:              85.47  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.38  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.368           11.5         1000       
   Water     7.97            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  35              8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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