ChemSpider 2D Image | Bis(trimethylsilyl) 2-methyl-2-[(trimethylsilyl)oxy]succinate | C14H32O5Si3

Bis(trimethylsilyl) 2-methyl-2-[(trimethylsilyl)oxy]succinate

  • Molecular FormulaC14H32O5Si3
  • Average mass364.657 Da
  • Monoisotopic mass364.155762 Da
  • ChemSpider ID458600

More details:






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

2-Méthyl-2-[(triméthylsilyl)oxy]succinate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Bis(trimethylsilyl) 2-methyl-2-[(trimethylsilyl)oxy]succinate [ACD/IUPAC Name]
Bis(trimethylsilyl)-2-methyl-2-[(trimethylsilyl)oxy]succinat [German] [ACD/IUPAC Name]
Butanedioic acid, 2-methyl-2-[(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester [ACD/Index Name]
Bis(trimethylsilyl) (2S)-2-methyl-2-[(trimethylsilyl)oxy]succinate [ACD/IUPAC Name]
Citramalic acid, TMS
Citramalic acid, tri-TMS
D-(-)-Citramalic acid, O-trimethylsilyl-, bis(trimethylsilyl) ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 118.7±22.0 °C
Index of Refraction: 1.431
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2138.78
ACD/KOC (pH 5.5): 8420.33
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2138.78
ACD/KOC (pH 7.4): 8420.33
Polar Surface Area: 62 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 380.2±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00624  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1381
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8130.6 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 :   4.03E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -1.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3900
   Biowin2 (Non-Linear Model)     :   0.0200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1812  (months      )
   Biowin4 (Primary Survey Model) :   3.1682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2516
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2679
 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):  0.869 Pa (0.00652 mm Hg)
  Log Koa (Koawin est  ): 7.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-006 
       Octanol/air (Koa) model:  3.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  0.000261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8358 E-12 cm3/molecule-sec
      Half-Life =     3.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0002 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1740
      Log Koc:  3.241 

 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 = 3.414 (BCF = 2595)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000403 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.723  hours
    Half-Life from Model Lake :      211.6  hours   (8.818 days)

 Removal In Wastewater Treatment:
    Total removal:              86.35  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    84.12  percent
    Total to Air:                1.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            90.5         1000       
   Water     4.77            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  29.8            1.3e+004     0          
     Persistence Time: 2.15e+003 hr




                    

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