p-(chloromethyl)phenyltrimethoxysilane C10H15ClO3Si structure – Flashcards

Flashcard maker : Mike Bryan

Molecular Formula C10H15ClO3Si
Average mass 246.763 Da
Density 1.1±0.1 g/cm3
Boiling Point 279.8±15.0 °C at 760 mmHg
Flash Point 103.0±12.5 °C
Molar Refractivity 64.1±0.4 cm3
Polarizability 25.4±0.5 10-24cm3
Surface Tension 30.9±5.0 dyne/cm
Molar Volume 221.5±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      134-143 °C / 10 mm (298.0467-310.3415 °C / 760 mmHg)
      Alfa Aesar L16432
      134-143 °C / 10 mm (298.0467-310.3415 °C / 760 mmHg)
    • Experimental Flash Point:

      81 °C Alfa Aesar
      81 °F (27.2222 °C)
      Alfa Aesar L16432
      81 °C Oakwood
    • Experimental Gravity:

      1.12 g/mL Alfa Aesar L16432
      1.12 g/mL Oakwood
      1.12 g/mL Fluorochem
      1.12 g/l Fluorochem S04350
    • Experimental Refraction Index:

      1.498 Alfa Aesar L16432
  • Miscellaneous
    • Safety:

      26-36/37/39-45 Alfa Aesar L16432
      34 Alfa Aesar L16432
      8 Alfa Aesar L16432
      CORROSIVE Alfa Aesar L16432
      Danger Alfa Aesar L16432
      H314 Alfa Aesar L16432
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L16432

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

Density: 1.1±0.1 g/cm3
Boiling Point: 279.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 103.0±12.5 °C
Index of Refraction: 1.490
Molar Refractivity: 64.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.19
ACD/KOC (pH 5.5): 232.34
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.19
ACD/KOC (pH 7.4): 232.34
Polar Surface Area: 28 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 30.9±5.0 dyne/cm
Molar Volume: 221.5±5.0 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) = 1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 293.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 65.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00119 (Modified Grain method)
 Subcooled liquid VP: 0.00282 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): 1746
 log Kow used: 1.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7943e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.08E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.213E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.35 (KowWin est)
 Log Kaw used: -4.070 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.420
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5187
 Biowin2 (Non-Linear Model) : 0.0872
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4807 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3911 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0425
 Biowin6 (MITI Non-Linear Model): 0.0080
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1937
 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): 0.376 Pa (0.00282 mm Hg)
 Log Koa (Koawin est ): 5.420
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.98E-006 
 Octanol/air (Koa) model: 6.46E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000288 
 Mackay model : 0.000638 
 Octanol/air (Koa) model: 5.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.8547 E-12 cm3/molecule-sec
 Half-Life = 2.203 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.439 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000463 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.897E+004
 Log Koc: 4.462 

 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 = 0.337 (BCF = 2.171)
 log Kow used: 1.35 (estimated)

 Volatilization from Water:
 Henry LC: 2.08E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 443.8 hours (18.49 days)
 Half-Life from Model Lake : 4973 hours (207.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.29 52.9 1000 
 Water 43.4 900 1000 
 Soil 54.3 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 664 hr


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