ChemSpider 2D Image | Bis(trimethylsilyl) [(trimethylsilyl)oxy]malonate | C12H28O5Si3

Bis(trimethylsilyl) [(trimethylsilyl)oxy]malonate

  • Molecular FormulaC12H28O5Si3
  • Average mass336.604 Da
  • Monoisotopic mass336.124451 Da
  • ChemSpider ID454344

More details:






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

[(Triméthylsilyl)oxy]malonate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Bis(trimethylsilyl) [(trimethylsilyl)oxy]malonate [ACD/IUPAC Name]
Bis(trimethylsilyl) 2-[(trimethylsilyl)oxy]malonate
Bis(trimethylsilyl)-[(trimethylsilyl)oxy]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, [(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester
Propanedioic acid, 2-[(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester [ACD/Index Name]
Hydroxymalonic acid, tri-TMS
Tartronic acid, (tris-TMS)-
  • Gas Chromatography
    • Retention Index (Kovats):

      1290 (estimated with error: 89) NIST Spectra mainlib_79285, replib_196406, replib_23966, replib_150405, replib_15580
      1386 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 38165934; 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):

      1394 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 90 C; End T: 270 C; CAS no: 38165934; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Mamer, O.A.; Tjoa, S.S., Trimethylsilylation of Malonate Esters Enols, Clinical Chemistry, 19(1), 1973, 58-61.) NIST Spectra nist ri
    • Retention Index (Linear):

      1407 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 38165934; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.) 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: 266.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 95.6±20.1 °C
Index of Refraction: 1.426
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1371.45
ACD/KOC (pH 5.5): 6126.20
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1371.45
ACD/KOC (pH 7.4): 6126.20
Polar Surface Area: 62 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 347.5±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0269  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.307
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60601 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 :   2.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.116E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -2.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5873
   Biowin2 (Non-Linear Model)     :   0.1454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3362
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0459
 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):  3.51 Pa (0.0263 mm Hg)
  Log Koa (Koawin est  ): 6.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-007 
       Octanol/air (Koa) model:  6.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-005 
       Mackay model           :  6.84E-005 
       Octanol/air (Koa) model:  5.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4836 E-12 cm3/molecule-sec
      Half-Life =     4.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  630.7
      Log Koc:  2.800 

 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 = 2.687 (BCF = 486.2)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.563  hours
    Half-Life from Model Lake :      225.4  hours   (9.393 days)

 Removal In Wastewater Treatment:
    Total removal:              53.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.77  percent
    Total to Air:                4.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.6             103          1000       
   Water     10.6            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  6.33            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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