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Search term: MF = 'C_{26}H_{28}O_{3}Si'
ChemSpider 2D Image | Ethyl {[3-buten-1-yl(diphenyl)silyl]oxy}(phenyl)acetate | C26H28O3Si

Ethyl {[3-buten-1-yl(diphenyl)silyl]oxy}(phenyl)acetate

  • Molecular FormulaC26H28O3Si
  • Average mass416.584 Da
  • Monoisotopic mass416.180786 Da
  • ChemSpider ID9410461

More details:

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

{[3-Butén-1-yl(diphényl)silyl]oxy}(phényl)acétate d'éthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[(3-buten-1-yldiphenylsilyl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl {[3-buten-1-yl(diphenyl)silyl]oxy}(phenyl)acetate [ACD/IUPAC Name]
Ethyl-{[3-buten-1-yl(diphenyl)silyl]oxy}(phenyl)acetat [German] [ACD/IUPAC 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: 482.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 204.0±24.3 °C
Index of Refraction: 1.573
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.02
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 261960.77
ACD/KOC (pH 5.5): 262995.38
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 261960.77
ACD/KOC (pH 7.4): 262995.38
Polar Surface Area: 36 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 380.5±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-009  (Modified Grain method)
    Subcooled liquid VP: 9.99E-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):  0.001471
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.633E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -5.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1077
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0972
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0419
 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):  1.33E-005 Pa (9.99E-008 mm Hg)
  Log Koa (Koawin est  ): 12.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5684 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.015 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.366E+007
      Log Koc:  7.135 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.429 (BCF = 2.687e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6194  hours   (258.1 days)
    Half-Life from Model Lake : 6.774E+004  hours   (2823 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0566          4.77         1000       
   Water     1.97            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  67.2            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

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