ChemSpider 2D Image | 2-Oxocanone | C7H12O2

2-Oxocanone

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID120125

More details:






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

2-Oxocanon [German] [ACD/IUPAC Name]
2-Oxocanone [ACD/Index Name] [ACD/IUPAC Name]
2-Oxocanone [French] [ACD/IUPAC Name]
539-87-7 [RN]
1-oxa-2-oxocyclooctane
c-caprolactam
Heptanolactone
MFCD25969870
oxocan-2-one
oxocan-2-one(WXC05372)

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 236.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 90.4±15.9 °C
    Index of Refraction: 1.438
    Molar Refractivity: 34.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.34
    ACD/KOC (pH 5.5): 115.51
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.34
    ACD/KOC (pH 7.4): 115.51
    Polar Surface Area: 26 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 129.5±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) =  1.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  240.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -11.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0448  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  9413
           log Kow used: 1.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8866.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.40E-004  atm-m3/mole
       Group Method:   5.11E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.026E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.17  (KowWin est)
      Log Kaw used:  -2.008  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.178
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8607
       Biowin2 (Non-Linear Model)     :   0.9949
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8918  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7929
       Biowin6 (MITI Non-Linear Model):   0.9365
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2879
     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):  5.73 Pa (0.043 mm Hg)
      Log Koa (Koawin est  ): 3.178
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.23E-007 
           Octanol/air (Koa) model:  3.7E-010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.89E-005 
           Mackay model           :  4.19E-005 
           Octanol/air (Koa) model:  2.96E-008 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.8464 E-12 cm3/molecule-sec
          Half-Life =     1.363 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    16.358 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.04E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  44.76
          Log Koc:  1.651 
    
     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 = 0.199 (BCF = 1.581)
           log Kow used: 1.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.11E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      14.13  hours
        Half-Life from Model Lake :        249  hours   (10.38 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.53  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  percent
        Total to Air:                2.67  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       5.02            32.7         1000       
       Water     42.3            360          1000       
       Soil      52.6            720          1000       
       Sediment  0.0881          3.24e+003    0          
         Persistence Time: 302 hr
    
    
    
    
                        

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