ChemSpider 2D Image | 2-(2-~14~C)Propanone | C214CH6O


  • Molecular FormulaC214CH6O
  • Average mass60.072 Da
  • Monoisotopic mass60.045105 Da
  • ChemSpider ID9301292
  • Non-standard isotope - Non-standard isotope

More details:

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

2-(2-14C)Propanon [German] [ACD/IUPAC Name]
2-(2-14C)Propanone [ACD/IUPAC Name]
2-(2-14C)Propanone [French] [ACD/IUPAC Name]
2-Propanone-2-14C [ACD/Index Name]
19573-08-1 [RN]
ACETONE, [2-14C]
acetone, [2-14c]-

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

311626_SIGMA [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.345
    Molar Refractivity: 16.0±0.3 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area:
    Polarizability: 6.3±0.5 10-24cm3
    Surface Tension: 18.8±3.0 dyne/cm
    Molar Volume: 75.2±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) =  -0.24
        Log Kow (Exper. database match) =  -0.24
           Exper. Ref:  Hansch,C et al. (1995)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  44.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -93.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  249  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -98.3 deg C
        BP  (exp database):  55.5 deg C
        VP  (exp database):  2.32E+02 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.199e+005
           log Kow used: -0.24 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
            Exper. Ref:  RIDDICK,JA ET AL. (1986)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6753e+005 mg/L
        Wat Sol (Exper. database match) =  1000000.00
           Exper. Ref:  RIDDICK,JA ET AL. (1986)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.96E-005  atm-m3/mole
       Group Method:   3.97E-005  atm-m3/mole
       Exper Database: 3.97E-05  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.653E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.24  (exp database)
      Log Kaw used:  -2.790  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  2.550
          Log Koa (experimental database):  2.310
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7267
       Biowin2 (Non-Linear Model)     :   0.8495
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0483  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7417  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6579
       Biowin6 (MITI Non-Linear Model):   0.8483
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2850
     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):  3.09E+004 Pa (232 mm Hg)
      Log Koa (Exp database): 2.310
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.7E-011 
           Octanol/air (Koa) model:  5.01E-011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.5E-009 
           Mackay model           :  7.76E-009 
           Octanol/air (Koa) model:  4.01E-009 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.2040 E-12 cm3/molecule-sec
          Half-Life =    52.431 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 5.63E-009 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.981
          Log Koc:  0.297 
     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: -0.24 (expkow database)
     Volatilization from Water:
        Henry LC:  3.97E-005 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      12.02  hours
        Half-Life from Model Lake :        195  hours   (8.125 days)
     Removal In Wastewater Treatment:
        Total removal:               3.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.72  percent
        Total to Air:                2.11  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       13.4            1.17e+003    1000       
       Water     44.1            360          1000       
       Soil      42.5            720          1000       
       Sediment  0.0811          3.24e+003    0          
         Persistence Time: 321 hr

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