ChemSpider 2D Image | TMOS | C4H12O4Si


  • Molecular FormulaC4H12O4Si
  • Average mass152.221 Da
  • Monoisotopic mass152.050491 Da
  • ChemSpider ID12161

More details:

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

211-656-4 [EINECS]
681-84-5 [RN]
MFCD00008341 [MDL number]
Orthosilicate de tétraméthyle [French] [ACD/IUPAC Name]
Silane, tetra(methoxy)-
Silicic acid (H4SiO4), tetramethyl ester [ACD/Index Name]
Tetramethyl orthosilicate [ACD/IUPAC Name]

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

AI3-11596 [DBID]
HSDB 5511 [DBID]
M 51 [DBID]
MS 51 [DBID]
MSP 150 [DBID]
NSC 67383 [DBID]
NSC67383 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-26-37/38-41 Alfa Aesar L09716
      26-28-36/37/39-45 Alfa Aesar L09716
      6.1 Alfa Aesar L09716
      Danger Alfa Aesar L09716
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar L09716
      H330-H318-H226-H315-H335 Alfa Aesar L09716
      P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar L09716
      R10,R26,R36/37/38,R41 SynQuest 6183-1-04
      S9,S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 6183-1-04
      TOXIC Alfa Aesar L09716
  • Gas Chromatography
    • Retention Index (Kovats):

      632 (estimated with error: 89) NIST Spectra mainlib_4938, replib_226721, replib_34961, replib_163059, replib_231173
      668 (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: 681845; 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
      668.2 (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: 681845; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 121.2±8.0 °C at 760 mmHg
Vapour Pressure: 17.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 28.9±0.0 °C
Index of Refraction: 1.382
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.29
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.29
Polar Surface Area: 37 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 19.9±3.0 dyne/cm
Molar Volume: 155.7±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) =  -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -2 deg C
    BP  (exp database):  121 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.004E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.93  (KowWin est)
  Log Kaw used:  -3.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2609
   Biowin6 (MITI Non-Linear Model):   0.1429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5178
 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):  1.87E+003 Pa (14 mm Hg)
  Log Koa (Koawin est  ): 1.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-009 
       Octanol/air (Koa) model:  1.11E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  8.89E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3184 E-12 cm3/molecule-sec
      Half-Life =     3.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  757.6
      Log Koc:  2.879 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        115  hours   (4.792 days)
    Half-Life from Model Lake :       1358  hours   (56.59 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.57            77.4         1000       
   Water     46.4            360          1000       
   Soil      47.9            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 348 hr


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