ChemSpider 2D Image | Tetrabutoxysilane | C16H36O4Si

Tetrabutoxysilane

  • Molecular FormulaC16H36O4Si
  • Average mass320.540 Da
  • Monoisotopic mass320.238281 Da
  • ChemSpider ID70864

More details:






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

225-305-8 [EINECS]
4766-57-8 [RN]
MFCD00009432 [MDL number]
Orthosilicate de tétrabutyle [French] [ACD/IUPAC Name]
Silane, tetrabutoxy-
Silicic acid (H4SiO4), tetrabutyl ester [ACD/Index Name]
Tetrabutoxysilane
Tetrabutyl orthosilicate [ACD/IUPAC Name]
Tetrabutylorthosilicat [German] [ACD/IUPAC Name]
(Tetrabutyl orthosilicate)
More...

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

86914_FLUKA [DBID]
NSC 89762 [DBID]
NSC89762 [DBID]
T5702_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L03141
      36/38 Alfa Aesar L03141
      CORROSIVE Alfa Aesar L03141
      H315-H319 Alfa Aesar L03141
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L03141
      Warning Alfa Aesar L03141
      WARNING: Irritates skin and eyes Alfa Aesar L03141
  • Gas Chromatography
    • Retention Index (Kovats):

      1825 (estimated with error: 89) NIST Spectra mainlib_238438
      1480 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 4766578; Active phase: Apiezon L; Carrier gas: Ar; Data type: Kovats RI; Authors: Kreshkov, A.P.; Kirichenko, E.A.; Markov, B.A., Retention indices of alkoxychlorosilanes, Zh. Anal. Khim., 30(2), 1975, 286-289, In original 345-348.) NIST Spectra nist ri
      1490 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 4766578; Active phase: Apiezon L; Carrier gas: Ar; Data type: Kovats RI; Authors: Kreshkov, A.P.; Kirichenko, E.A.; Markov, B.A., Retention indices of alkoxychlorosilanes, Zh. Anal. Khim., 30(2), 1975, 286-289, In original 345-348.) NIST Spectra nist ri
      1483.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 4766578; Active phase: Apiezon L; Data type: Kovats RI; Authors: Peetre, I.-B., Gas chromatographic investigation of organometallic compounds and their carbon analogues. II. Improved method for calculating retention indices of tetraalkoxysilanes, J. Chromatogr., 88, 1974, 311-321.) NIST Spectra nist ri
      1488 (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: 4766578; 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):

      1488 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 4766578; 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: 275.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.35
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4431.67
ACD/KOC (pH 5.5): 14184.25
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4431.67
ACD/KOC (pH 7.4): 14184.25
Polar Surface Area: 37 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 353.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000289 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):  3.821
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1331 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]:  7.903E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -2.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0287
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6842  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4615  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3531
   Biowin6 (MITI Non-Linear Model):   0.1829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4412
 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):  0.0385 Pa (0.000289 mm Hg)
  Log Koa (Koawin est  ): 6.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-005 
       Octanol/air (Koa) model:  2.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0028 
       Mackay model           :  0.00619 
       Octanol/air (Koa) model:  2.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3791 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0045 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.174E+006
      Log Koc:  6.070 

 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 = 2.353 (BCF = 225.4)
       log Kow used: 3.96 (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:              33.41  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    27.05  percent
    Total to Air:                6.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            5.2          1000       
   Water     22.9            208          1000       
   Soil      74.3            416          1000       
   Sediment  1.72            1.87e+003    0          
     Persistence Time: 268 hr




                    

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