ChemSpider 2D Image | Trimethylsilyl 2,4-bis[(trimethylsilyl)oxy]butanoate | C13H32O4Si3

Trimethylsilyl 2,4-bis[(trimethylsilyl)oxy]butanoate

  • Molecular FormulaC13H32O4Si3
  • Average mass336.647 Da
  • Monoisotopic mass336.160828 Da
  • ChemSpider ID460744

More details:






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

2,4-Bis[(triméthylsilyl)oxy]butanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Butanoic acid, 2,4-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 2,4-bis[(trimethylsilyl)oxy]butanoate [ACD/IUPAC Name]
Trimethylsilyl-2,4-bis[(trimethylsilyl)oxy]butanoat [German] [ACD/IUPAC Name]
3-Deoxytetronic acid, tris-TMS
3-Deoxytetronic acid, tri-TMS
55191-52-1 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1298 (estimated with error: 89) NIST Spectra mainlib_15577
      1431 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 55191521; 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 (Linear):

      1432 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 55191521; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.17 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
      1428 (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: 55191521; 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
      1426 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; CAS no: 55191521; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Tuchman, M.; Bowers, L.D.; Fregien, K.D.; Crippin, P.J.; Krivit, W., Capillary Gas Chromatographic Separation of Urinary Organic Acids. Retention Indices of 101 Urinary Acids on a 5% Phenylmethyl Silicone Capillary Column, J. Chromatogr. Sci., 22, 1984, 198-202.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 300.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 112.8±22.0 °C
Index of Refraction: 1.424
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1978.94
ACD/KOC (pH 5.5): 7964.94
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1978.94
ACD/KOC (pH 7.4): 7964.94
Polar Surface Area: 45 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 21.3±3.0 dyne/cm
Molar Volume: 366.9±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00872  (Modified Grain method)
    Subcooled liquid VP: 0.00896 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3456
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25547 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 :   1.98E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -1.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5873
   Biowin2 (Non-Linear Model)     :   0.1453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2375
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0061
 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):  1.19 Pa (0.00896 mm Hg)
  Log Koa (Koawin est  ): 6.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-006 
       Octanol/air (Koa) model:  3.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.07E-005 
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  2.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8874 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+004
      Log Koc:  4.047 

 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 = 3.207 (BCF = 1612)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.00198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.415  hours
    Half-Life from Model Lake :      180.2  hours   (7.508 days)

 Removal In Wastewater Treatment:
    Total removal:              83.59  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    73.44  percent
    Total to Air:                9.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.787           15.2         1000       
   Water     7.02            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  18.7            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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