ChemSpider 2D Image | 3-Vinylphenol | C8H8O

3-Vinylphenol

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID2282486

More details:






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

3-Vinylphenol [ACD/IUPAC Name]
3-Vinylphenol [German] [ACD/IUPAC Name]
3-Vinylphénol [French] [ACD/IUPAC Name]
Phenol, 3-ethenyl- [ACD/Index Name]
24979-69-9 [RN]
3-ethenylphenol
3-Hydroxystyrene
3-Hydroxy-styrol
3-vinylphenol|phenol, 3-ethenyl-
620-18-8 [RN]
More...

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

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 230.8±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 103.5±11.2 °C
    Index of Refraction: 1.602
    Molar Refractivity: 39.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.00
    ACD/KOC (pH 5.5): 378.00
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.89
    ACD/KOC (pH 7.4): 376.47
    Polar Surface Area: 20 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 113.8±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) =  2.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  209.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  25.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.102  (Modified Grain method)
        Subcooled liquid VP: 0.104 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):  3302
           log Kow used: 2.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5246.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.88E-007  atm-m3/mole
       Group Method:   3.46E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.884E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.41  (KowWin est)
      Log Kaw used:  -4.929  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.339
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8062
       Biowin2 (Non-Linear Model)     :   0.9012
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9900  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7141  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4704
       Biowin6 (MITI Non-Linear Model):   0.5279
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3145
     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):  13.9 Pa (0.104 mm Hg)
      Log Koa (Koawin est  ): 7.339
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.16E-007 
           Octanol/air (Koa) model:  5.36E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.81E-006 
           Mackay model           :  1.73E-005 
           Octanol/air (Koa) model:  0.000428 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  57.7729 E-12 cm3/molecule-sec
          Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.222 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
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  838.6
          Log Koc:  2.924 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.159 (BCF = 14.43)
           log Kow used: 2.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.46E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       1856  hours   (77.33 days)
        Half-Life from Model Lake : 2.034E+004  hours   (847.4 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.88  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.76  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.333           3.32         1000       
       Water     27.7            360          1000       
       Soil      71.8            720          1000       
       Sediment  0.167           3.24e+003    0          
         Persistence Time: 448 hr
    
    
    
    
                        

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