ChemSpider 2D Image | Bis(trimethylsilyl) 2-[(trimethylsilyl)oxy]succinate | C13H30O5Si3

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

  • Molecular FormulaC13H30O5Si3
  • Average mass350.631 Da
  • Monoisotopic mass350.140106 Da
  • ChemSpider ID455485

More details:






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

2-[(Triméthylsilyl)oxy]succinate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Bis(trimethylsilyl) 2-[(trimethylsilyl)oxy]succinate [ACD/IUPAC Name]
Bis(trimethylsilyl)-2-[(trimethylsilyl)oxy]succinat [German] [ACD/IUPAC Name]
Butanedioic acid, [(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester
Butanedioic acid, 2-[(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester [ACD/Index Name]
2-(TRIMETHYLSILYL)OXYBUTANEDIOIC ACID BIS(TRIMETHYLSILYL) ESTER
2-Hydroxybutanedioic acid, (3TMS)
Bis(trimethylsilyl) O-(trimethylsilyl)-malate
DI(TRIMETHYLSILYL) 2-TRIMETHYLSILOXYBUTANEDIOATE
DL-Malic acid, O-trimethylsilyl-, bis(trimethylsilyl) ester
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 299.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 112.0±21.5 °C
Index of Refraction: 1.428
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1108.13
ACD/KOC (pH 5.5): 5259.19
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1108.13
ACD/KOC (pH 7.4): 5259.19
Polar Surface Area: 62 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 364.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4097
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18331 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 :   3.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -1.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.1224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3286
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0199
 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):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 6.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  1.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.000123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2148 E-12 cm3/molecule-sec
      Half-Life =     1.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1140
      Log Koc:  3.057 

 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 = 3.065 (BCF = 1161)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000304 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.517  hours
    Half-Life from Model Lake :      217.2  hours   (9.05 days)

 Removal In Wastewater Treatment:
    Total removal:              75.25  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    71.76  percent
    Total to Air:                2.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            41.3         1000       
   Water     8.82            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement