ChemSpider 2D Image | Dimethyl (2R,3S)-2,3-bis(trimethylsilyl)succinate | C12H26O4Si2

Dimethyl (2R,3S)-2,3-bis(trimethylsilyl)succinate

  • Molecular FormulaC12H26O4Si2
  • Average mass290.503 Da
  • Monoisotopic mass290.136963 Da
  • ChemSpider ID8955208

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2,3-Bis(triméthylsilyl)succinate de diméthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-bis(trimethylsilyl)-, dimethyl ester, (2R,3S)- [ACD/Index Name]
Dimethyl (2R,3S)-2,3-bis(trimethylsilyl)succinate [ACD/IUPAC Name]
Dimethyl-(2R,3S)-2,3-bis(trimethylsilyl)succinat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 93.9±21.5 °C
Index of Refraction: 1.427
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2292.39
ACD/KOC (pH 5.5): 8848.94
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2292.39
ACD/KOC (pH 7.4): 8848.94
Polar Surface Area: 53 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 305.8±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0647  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.042
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -3.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9576
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8865  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4373
   Biowin6 (MITI Non-Linear Model):   0.2664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2115
 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):  8.19 Pa (0.0614 mm Hg)
  Log Koa (Koawin est  ): 7.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-007 
       Octanol/air (Koa) model:  1.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  0.00103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9602 E-12 cm3/molecule-sec
      Half-Life =     3.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.6
      Log Koc:  2.240 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.881E-005  L/mol-sec
  Kb Half-Life at pH 8:     319.199  years  
  Kb Half-Life at pH 7:    3191.994  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.403 (BCF = 253)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      201.7  hours   (8.405 days)
    Half-Life from Model Lake :       2344  hours   (97.65 days)

 Removal In Wastewater Treatment:
    Total removal:              31.61  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.09  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.55            86.7         1000       
   Water     22.8            360          1000       
   Soil      70.6            720          1000       
   Sediment  3.1             3.24e+003    0          
     Persistence Time: 502 hr

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