ChemSpider 2D Image | tetraisobutoxysilane | C16H36O4Si

tetraisobutoxysilane

  • Molecular FormulaC16H36O4Si
  • Average mass320.540 Da
  • Monoisotopic mass320.238281 Da
  • ChemSpider ID62829

More details:

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

211-658-5 [EINECS]
681-98-1 [RN]
Orthosilicate de tétraisobutyle [French] [ACD/IUPAC Name]
Silicic acid (H4SiO4), tetrakis(2-methylpropyl) ester [ACD/Index Name]
tetraisobutoxysilane
Tetraisobutyl orthosilicate [ACD/IUPAC Name]
Tetraisobutylorthosilicat [German] [ACD/IUPAC Name]
MFCD00138014
Silane, tetraisobutoxy-
tetrakis(2-methylpropyl) orthosilicate
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1304 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 160 C; CAS no: 681981; Active phase: Apiezon L; Data type: Kovats RI; Authors: Peetre, I.-B., Gas chromatographic investigation of organometallic compounds and their carbon analogues. III. A study of Kovats retention indices for tetraalkoxysilanes containing branched alkoxy groups, J. Chromatogr., 90, 1974, 35-40.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1304 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 681981; Active phase: Apieson M; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: Ellren, O.; Peetre, I.B.; Smith, B.E.F., Gas chromatographic investigation of organometallic compounds and their carbon analogues. V. Use of refractive index in conjunction with Kovats retention index for the identification of organosilicon compounds, J. Chromatogr., 93, 1974, 383-392.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 272.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 92.5±20.3 °C
Index of Refraction: 1.430
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.61
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6164.47
ACD/KOC (pH 5.5): 17963.83
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6164.47
ACD/KOC (pH 7.4): 17963.83
Polar Surface Area: 37 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 355.3±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000994  (Modified Grain method)
    Subcooled liquid VP: 0.00163 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):  6.812
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.155E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -2.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5949
   Biowin2 (Non-Linear Model)     :   0.1761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2432
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3599
 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):  0.217 Pa (0.00163 mm Hg)
  Log Koa (Koawin est  ): 5.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  1.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000498 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  1.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5294 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.795E+005
      Log Koc:  5.763 

 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 = 2.127 (BCF = 133.9)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.344  hours
    Half-Life from Model Lake :      230.2  hours   (9.593 days)

 Removal In Wastewater Treatment:
    Total removal:              23.90  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.66  percent
    Total to Air:                7.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           4.54         1000       
   Water     12.4            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  1.34            8.1e+003     0          
     Persistence Time: 950 hr

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