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ChemSpider 2D Image | cyclohex-3-enone | C6H8O

cyclohex-3-enone

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID70127

More details:






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

223-850-6 [EINECS]
3-Cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Cyclohexen-1-one [ACD/Index Name] [ACD/IUPAC Name]
3-Cyclohexén-1-one [French] [ACD/IUPAC Name]
4096-34-8 [RN]
Cyclohex-3-en-1-one
cyclohex-3-enone
1022150-57-7 [RN]
4358-63-8 [RN]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 155.3±9.0 °C at 760 mmHg
    Vapour Pressure: 3.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.2±3.0 kJ/mol
    Flash Point: 46.8±13.7 °C
    Index of Refraction: 1.481
    Molar Refractivity: 27.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.92
    ACD/KOC (pH 5.5): 55.48
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.92
    ACD/KOC (pH 7.4): 55.48
    Polar Surface Area: 17 Å2
    Polarizability: 10.9±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 96.2±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) =  0.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  157.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -28.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.09  (Mean VP of Antoine & Grain methods)
        BP  (exp database):  170 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2e+004
           log Kow used: 0.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  36901 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.50E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.322E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.91  (KowWin est)
      Log Kaw used:  -2.735  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.645
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7086
       Biowin2 (Non-Linear Model)     :   0.7669
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9643  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6868  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6155
       Biowin6 (MITI Non-Linear Model):   0.7942
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0629
     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):  255 Pa (1.91 mm Hg)
      Log Koa (Koawin est  ): 3.645
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.18E-008 
           Octanol/air (Koa) model:  1.08E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.25E-007 
           Mackay model           :  9.42E-007 
           Octanol/air (Koa) model:  8.67E-008 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  61.6047 E-12 cm3/molecule-sec
          Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.083 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.375 Hrs
       Fraction sorbed to airborne particulates (phi): 6.84E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  15.15
          Log Koc:  1.180 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      13.76  hours
        Half-Life from Model Lake :      232.3  hours   (9.679 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.21  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  percent
        Total to Air:                2.37  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.249           1.03         1000       
       Water     46.4            360          1000       
       Soil      53.2            720          1000       
       Sediment  0.0915          3.24e+003    0          
         Persistence Time: 281 hr
    
    
    
    
                        

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