ChemSpider 2D Image | Benzyl (2-hydroxy-2-phenylethyl)[(trimethylsilyl)methyl]carbamate | C20H27NO3Si

Benzyl (2-hydroxy-2-phenylethyl)[(trimethylsilyl)methyl]carbamate

  • Molecular FormulaC20H27NO3Si
  • Average mass357.519 Da
  • Monoisotopic mass357.176025 Da
  • ChemSpider ID8769899

More details:

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

(2-Hydroxy-2-phényléthyl)[(triméthylsilyl)méthyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl (2-hydroxy-2-phenylethyl)[(trimethylsilyl)methyl]carbamate [ACD/IUPAC Name]
Benzyl-(2-hydroxy-2-phenylethyl)[(trimethylsilyl)methyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(2-hydroxy-2-phenylethyl)-N-[(trimethylsilyl)methyl]-, phenylmethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 478.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 243.2±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2072.07
ACD/KOC (pH 5.5): 8231.49
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2072.07
ACD/KOC (pH 7.4): 8231.49
Polar Surface Area: 50 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 326.7±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.91E-008 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):  0.6327
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.807E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0718
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1171
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2899
 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):  2.55E-006 Pa (1.91E-008 mm Hg)
  Log Koa (Koawin est  ): 15.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  1.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9164 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+004
      Log Koc:  4.131 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.407E-009  L/mol-sec
  Kb Half-Life at pH 8: 1.561E+007  years  
  Kb Half-Life at pH 7: 1.561E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.207 (BCF = 161.2)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.116E+009  hours   (2.548E+008 days)
    Half-Life from Model Lake : 6.672E+010  hours   (2.78E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.54e-005       6.12         1000       
   Water     9.66            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  9.52            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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