Methyltrimethoxysilane C4H12O3Si structure – Flashcards

Flashcard maker : Marlon Riddle

C4H12O3Si structure
Molecular Formula C4H12O3Si
Average mass 136.222 Da
Density 0.9±0.1 g/cm3
Boiling Point 102.5±0.0 °C at 760 mmHg
Flash Point 11.1±0.0 °C
Molar Refractivity 34.5±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 18.4±3.0 dyne/cm
Molar Volume 149.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      102-103 °C Alfa Aesar
      102 °C Oxford University Chemical Safety Data (No longer updated) More details
      102-103 °C Alfa Aesar B23594
      102-103 °C Oakwood
      102-103 °C LabNetwork LN00224225
    • Experimental Flash Point:

      9 °C Alfa Aesar
      12 °C Oxford University Chemical Safety Data (No longer updated) More details
      9 °C Alfa Aesar
      9 °F (-12.7778 °C)
      Alfa Aesar B23594
      8 °C Oakwood
      8 °C LabNetwork LN00224225
    • Experimental Gravity:

      20 g/mL Merck Millipore 2377
      20 g/l Merck Millipore 2377, 814178
      0.955 g/mL Alfa Aesar B23594
      0.955 g/mL Oakwood
      0.955 g/mL Fluorochem
      0.955 g/l Fluorochem S11825
    • Experimental Refraction Index:

      1.37 Alfa Aesar B23594
  • 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      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Probably a misprint, since Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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