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ChemSpider 2D Image | Bis(trimethylsilyl) 2,2-dimethylsuccinate  | C12H26O4Si2

Bis(trimethylsilyl) 2,2-dimethylsuccinate

  • Molecular FormulaC12H26O4Si2
  • Average mass290.503 Da
  • Monoisotopic mass290.136963 Da
  • ChemSpider ID455033

More details:






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

2,2-Diméthylsuccinate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Bis(trimethylsilyl) 2,2-dimethylsuccinate [ACD/IUPAC Name]
Bis(trimethylsilyl)-2,2-dimethylsuccinat [German] [ACD/IUPAC Name]
Butanedioic acid, 2,2-dimethyl-, bis(trimethylsilyl) ester [ACD/Index Name]
2,2-Dimethylsuccinic acid, bis(trimethylsilyl)-, ester
  • Gas Chromatography
    • Retention Index (Kovats):

      1284 (estimated with error: 89) NIST Spectra mainlib_23941
      1317 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 55530546; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G (100-120 mesh); Data type: Kovats RI; Authors: Petersson, G., Retention Data in GLC Analysis; Carbohydrate-Related Hydroxy Carboxylic and Dicarboxylic Acids as Trimethylsilyl Derivatives, J. Chromatogr. Sci., 15, 1977, 245-255.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1320 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; End T: 300 C; CAS no: 55530546; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Kotowska, U.; Vinogorova, V.T., GC Identification of organic compounds based on partition coefficients of their TMS derivatives in a hexane-acetonitrile system and retention indices, Anal. Sci., 21(12), 2005, 1483-1489.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 95.9±18.2 °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: 3.26
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.51
ACD/KOC (pH 5.5): 1496.95
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.51
ACD/KOC (pH 7.4): 1496.95
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 =   1.5883 E-12 cm3/molecule-sec
      Half-Life =     6.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.811 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    :  215.3
      Log Koc:  2.333 

 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       2.84            162          1000       
   Water     8.82            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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