ChemSpider 2D Image | Ethyl 4-vinylbenzoate | C11H12O2

Ethyl 4-vinylbenzoate

  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID9042139

More details:

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

2715-43-7 [RN]
4-Vinylbenzoate d'éthyle [French] [ACD/IUPAC Name]
4-Vinyl-benzoic acid ethyl ester
Benzoic acid, 4-ethenyl-, ethyl ester [ACD/Index Name]
ETHYL 4-ETHENYLBENZOATE
Ethyl 4-vinylbenzoate [ACD/IUPAC Name]
Ethyl-4-vinylbenzoat [German] [ACD/IUPAC Name]
4-ethenyl-Benzoic acid ethyl ester
4-Vinylbenzoic acid ethyl ester
4-VINYL-BENZOICACIDETHYLESTER
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 270.1±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 120.1±7.7 °C
    Index of Refraction: 1.544
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 254.29
    ACD/KOC (pH 5.5): 1833.76
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 254.29
    ACD/KOC (pH 7.4): 1833.76
    Polar Surface Area: 26 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 169.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0247  (Modified Grain method)
    Subcooled liquid VP: 0.0255 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):  101.9
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-005  atm-m3/mole
   Group Method:   1.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.620E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -3.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8378
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6329
   Biowin6 (MITI Non-Linear Model):   0.7109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3521
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.4 Pa (0.0255 mm Hg)
  Log Koa (Koawin est  ): 6.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-007 
       Octanol/air (Koa) model:  4.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-005 
       Mackay model           :  7.06E-005 
       Octanol/air (Koa) model:  3.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5543 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.495 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): 5.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.5
      Log Koc:  2.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.564E-002  L/mol-sec
  Kb Half-Life at pH 8:     312.811  days   
  Kb Half-Life at pH 7:       8.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.780 (BCF = 60.31)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      62.07  hours   (2.586 days)
    Half-Life from Model Lake :      788.5  hours   (32.85 days)

 Removal In Wastewater Treatment:
    Total removal:               8.69  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.89  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           5.33         1000       
   Water     24.4            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.62            3.24e+003    0          
     Persistence Time: 456 hr

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