ChemSpider 2D Image | Methyltrimethoxysilane | C4H12O3Si


  • Molecular FormulaC4H12O3Si
  • Average mass136.222 Da
  • Monoisotopic mass136.055573 Da
  • ChemSpider ID13803

More details:

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

1185-55-3 [RN]
214-685-0 [EINECS]
Methyltrimethoxysilane [Wiki]
MFCD00008342 [MDL number]
Silane, trimethoxymethyl- [ACD/Index Name]
Trimethoxy(methyl)silan [German] [ACD/IUPAC Name]
Trimethoxy(methyl)silane [ACD/IUPAC Name]
Triméthoxy(méthyl)silane [French] [ACD/IUPAC Name]

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

69471_FLUKA [DBID]
NSC 93883 [DBID]
NSC93883 [DBID]
Z 6070 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but moisture sensitive. Highly flammable.Incompatible with water, strong acids, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 12.3 mg kg-1 (?? Probably a misprint, since Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-36/37/38 Alfa Aesar B23594
      26-37 Alfa Aesar B23594
      3 Alfa Aesar B23594
      Danger Alfa Aesar B23594
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B23594
      Good ventilation, safety glasses. Remove all sources ofignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
      H225-H315-H319-H335 Alfa Aesar B23594
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23594
  • Gas Chromatography
    • Retention Index (Kovats):

      557 (estimated with error: 89) NIST Spectra mainlib_230276, replib_52176
    • Retention Index (Normal Alkane):

      723 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 180 C; Start time: 3 min; CAS no: 1185553; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Jung, A.; Wichmann, K.-H.; Kolb, M., VOC emission of polymeric packaging materials, LaborPraxis, 23(9), 1999, 20-22.) NIST Spectra nist ri
      626 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 1185553; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 102.5±0.0 °C at 760 mmHg
Vapour Pressure: 38.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 11.1±0.0 °C
Index of Refraction: 1.379
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.31
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.31
Polar Surface Area: 28 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 18.4±3.0 dyne/cm
Molar Volume: 149.4±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  102.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.252e+005
       log Kow used: -0.67 (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 :   8.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -2.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3085
   Biowin6 (MITI Non-Linear Model):   0.2093
 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):  4.25E+003 Pa (31.9 mm Hg)
  Log Koa (Koawin est  ): 1.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-010 
       Octanol/air (Koa) model:  1.48E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-008 
       Mackay model           :  5.64E-008 
       Octanol/air (Koa) model:  1.18E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6384 E-12 cm3/molecule-sec
      Half-Life =     4.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.3
      Log Koc:  2.581 

 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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.073  hours
    Half-Life from Model Lake :      196.8  hours   (8.202 days)

 Removal In Wastewater Treatment:
    Total removal:               6.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                4.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.2            97.3         1000       
   Water     46.5            360          1000       
   Soil      41.2            720          1000       
   Sediment  0.0853          3.24e+003    0          
     Persistence Time: 260 hr


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