ChemSpider 2D Image | Vinyl phenylacetate | C10H10O2

Vinyl phenylacetate

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID10628811

More details:






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

Benzeneacetic acid, ethenyl ester [ACD/Index Name]
Phénylacétate de vinyle [French] [ACD/IUPAC Name]
Vinyl phenylacetate [ACD/IUPAC Name]
Vinyl-phenylacetat [German] [ACD/IUPAC Name]
18120-64-4 [RN]
MFCD00081207
Vinyl phenyl acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 236.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 79.4±10.8 °C
Index of Refraction: 1.517
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.92
ACD/KOC (pH 5.5): 478.44
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.92
ACD/KOC (pH 7.4): 478.44
Polar Surface Area: 26 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 153.8±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0671  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  556.3
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  272.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.574E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -2.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0273
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9281  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7791  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5773
   Biowin6 (MITI Non-Linear Model):   0.7008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4066
 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):  8.47 Pa (0.0635 mm Hg)
  Log Koa (Koawin est  ): 4.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  1.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-005 
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  1.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8237 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.304 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.499E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.445  days   
  Kb Half-Life at pH 7:      84.447  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.175 (BCF = 14.98)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.223  hours
    Half-Life from Model Lake :      207.4  hours   (8.642 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                4.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            8.16         1000       
   Water     25.7            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.163           3.24e+003    0          
     Persistence Time: 385 hr




                    

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