Ethyltrimethoxysilane C5H14O3Si structure – Flashcards

Flashcard maker : Christine Brunetti

Molecular Formula C5H14O3Si
Average mass 150.248 Da
Density 0.9±0.1 g/cm3
Boiling Point 124.3±0.0 °C at 760 mmHg
Flash Point 24.2±21.3 °C
Molar Refractivity 39.2±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 19.6±3.0 dyne/cm
Molar Volume 165.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      123-124 °C Alfa Aesar
      123-124 °C Alfa Aesar B22752
      124-125 °C Oakwood
      [S08875]
      124-125 °C LabNetwork LN01269340
    • Experimental Flash Point:

      27 °C Alfa Aesar
      27 °C Alfa Aesar
      27 °F (-2.7778 °C)
      Alfa Aesar B22752
      27 °C Oakwood
      [S08875]
      27 °C LabNetwork LN01269340
    • Experimental Gravity:

      0.94 g/mL Alfa Aesar B22752
      0.9488 g/mL Oakwood
      [S08875]
      0.949 g/mL Fluorochem
      0.949 g/l Fluorochem S08875
    • Experimental Refraction Index:

      1.384 Alfa Aesar B22752
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar B22752
      26-37 Alfa Aesar B22752
      3 Alfa Aesar B22752
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B22752
      H226-H315-H319-H335 Alfa Aesar B22752
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B22752
      Warning Alfa Aesar B22752
  • Gas Chromatography
    • Retention Index (Kovats):

      656 (estimated with error: 89) NIST Spectra mainlib_73334, replib_102732
      723 (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: 5314556; Active phase: Apiezon M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Peetre, I.-B.; Ellren, O.; Smith, B.E.F., Gas chromatographic investigation of organometallic compounds and their carbon analogues. VI. Determination, calculation and correlation of Kovats retention indices for alkylalkoxysilanes, J. Chromatogr., 318, 1985, 41-55.) 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: 124.3±0.0 °C at 760 mmHg
Vapour Pressure: 15.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 24.2±21.3 °C
Index of Refraction: 1.388
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.62
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.62
Polar Surface Area: 28 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 19.6±3.0 dyne/cm
Molar Volume: 165.9±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) = -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 122.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): -47.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 12.9 (Mean VP of Antoine & Grain methods)
 BP (exp database): 124.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.079e+005
 log Kow used: -0.18 (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 : 1.15E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.364E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.18 (KowWin est)
 Log Kaw used: -2.328 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.148
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6760
 Biowin2 (Non-Linear Model) : 0.7058
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8671 (weeks )
 Biowin4 (Primary Survey Model) : 3.6310 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3162
 Biowin6 (MITI Non-Linear Model): 0.2134
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5438
 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): 1.6E+003 Pa (12 mm Hg)
 Log Koa (Koawin est ): 2.148
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.87E-009 
 Octanol/air (Koa) model: 3.45E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.77E-008 
 Mackay model : 1.5E-007 
 Octanol/air (Koa) model: 2.76E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.6835 E-12 cm3/molecule-sec
 Half-Life = 2.904 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.845 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.09E-007 (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: -0.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.000115 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.491 hours
 Half-Life from Model Lake : 184.5 hours (7.688 days)

 Removal In Wastewater Treatment:
 Total removal: 7.29 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.67 percent
 Total to Air: 5.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.1 69.7 1000 
 Water 47.4 360 1000 
 Soil 40.4 720 1000 
 Sediment 0.0872 3.24e+003 0 
 Persistence Time: 239 hr




 

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