ChemSpider 2D Image | 4-{1-[(Trimethylsilyl)oxy]vinyl}phenyl acetate | C13H18O3Si

4-{1-[(Trimethylsilyl)oxy]vinyl}phenyl acetate

  • Molecular FormulaC13H18O3Si
  • Average mass250.366 Da
  • Monoisotopic mass250.102524 Da
  • ChemSpider ID10006507

More details:

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

4-{1-[(Trimethylsilyl)oxy]vinyl}phenyl acetate [ACD/IUPAC Name]
4-{1-[(Trimethylsilyl)oxy]vinyl}phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-{1-[(triméthylsilyl)oxy]vinyl}phényle [French] [ACD/IUPAC Name]
Phenol, 4-[1-[(trimethylsilyl)oxy]ethenyl]-, acetate [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 109.0±15.9 °C
Index of Refraction: 1.489
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.28
ACD/KOC (pH 5.5): 2177.52
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.28
ACD/KOC (pH 7.4): 2177.52
Polar Surface Area: 36 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 248.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00122  (Modified Grain method)
    Subcooled liquid VP: 0.0025 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):  21.58
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  883.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -2.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8025
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7861  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3579
   Biowin6 (MITI Non-Linear Model):   0.1624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1609
 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):  0.333 Pa (0.0025 mm Hg)
  Log Koa (Koawin est  ): 6.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  3.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000325 
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  3.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7816 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.387 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2816
      Log Koc:  3.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.070E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.876  days   
  Kb Half-Life at pH 7:      38.760  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.039 (BCF = 109.4)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.59  hours
    Half-Life from Model Lake :      324.5  hours   (13.52 days)

 Removal In Wastewater Treatment:
    Total removal:              16.86  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.08  percent
    Total to Air:                2.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.412           3.5          1000       
   Water     22.1            360          1000       
   Soil      76.4            720          1000       
   Sediment  1.11            3.24e+003    0          
     Persistence Time: 446 hr

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