4-([tert-Butyl(dimethyl)silyl]oxy)phenol C12H20O2Si structure – Flashcards

Flashcard maker : Richard Molina

Molecular Formula C12H20O2Si
Average mass 224.372 Da
Density 1.0±0.1 g/cm3
Boiling Point 266.4±23.0 °C at 760 mmHg
Flash Point 114.9±22.6 °C
Molar Refractivity 66.7±0.3 cm3
Polarizability 26.4±0.5 10-24cm3
Surface Tension 28.6±3.0 dyne/cm
Molar Volume 230.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      60-64 °C Alfa Aesar H55556
  • Miscellaneous
    • Safety:

      26-39-60 Alfa Aesar H55556
      41 Alfa Aesar H55556
      Danger Alfa Aesar H55556
      H318 Alfa Aesar H55556
      P280-P305+P351+P338-P310 Alfa Aesar H55556
  • Gas Chromatography
    • Retention Index (Kovats):

      1413 (estimated with error: 89) NIST Spectra mainlib_190217

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

Density: 1.0±0.1 g/cm3
Boiling Point: 266.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 114.9±22.6 °C
Index of Refraction: 1.491
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.09
ACD/KOC (pH 5.5): 95.43
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 95.29
Polar Surface Area: 29 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 230.2±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) = 4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 74.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000644 (Modified Grain method)
 Subcooled liquid VP: 0.0019 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): 11.32
 log Kow used: 4.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 706.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.46E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.680E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.73 (KowWin est)
 Log Kaw used: -4.224 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.954
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5726
 Biowin2 (Non-Linear Model) : 0.2705
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5476 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4103 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2114
 Biowin6 (MITI Non-Linear Model): 0.0768
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1970
 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): 0.253 Pa (0.0019 mm Hg)
 Log Koa (Koawin est ): 8.954
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.18E-005 
 Octanol/air (Koa) model: 0.000221 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000428 
 Mackay model : 0.000946 
 Octanol/air (Koa) model: 0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.7694 E-12 cm3/molecule-sec
 Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.312 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000687 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.577E+004
 Log Koc: 4.198 

 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 = 2.942 (BCF = 876)
 log Kow used: 4.73 (estimated)

 Volatilization from Water:
 Henry LC: 1.46E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 602.2 hours (25.09 days)
 Half-Life from Model Lake : 6695 hours (279 days)

 Removal In Wastewater Treatment:
 Total removal: 67.36 percent
 Total biodegradation: 0.60 percent
 Total sludge adsorption: 66.73 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.283 8.62 1000 
 Water 13.7 900 1000 
 Soil 68.7 1.8e+003 1000 
 Sediment 17.3 8.1e+003 0 
 Persistence Time: 1.28e+003 hr


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