ChemSpider 2D Image | 4-Oxohexanoate | C6H10O3

4-Oxohexanoate

  • Molecular FormulaC6H10O3
  • Average mass130.142 Da
  • Monoisotopic mass130.062988 Da
  • ChemSpider ID3027127

More details:






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

1117-74-4 [RN]
4-Oxocaproic Acid
4-Oxohexanoate
4-Oxohexanoic acid [ACD/IUPAC Name]
4-Oxohexansäure [German] [ACD/IUPAC Name]
Acide 4-oxohexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 4-oxo- [ACD/Index Name]
Homolevulinic Acid
MFCD00068854 [MDL number]
[1117-74-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01060009 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 255.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±6.0 kJ/mol
    Flash Point: 122.3±16.3 °C
    Index of Refraction: 1.440
    Molar Refractivity: 31.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.04
    ACD/LogD (pH 5.5): -0.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.18
    ACD/LogD (pH 7.4): -2.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 54 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 119.3±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) =  0.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  244.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  50.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0207  (Modified Grain method)
        Subcooled liquid VP: 0.0358 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):  2.273e+005
           log Kow used: 0.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.6641e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.49E-010  atm-m3/mole
       Group Method:   7.73E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.559E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.00  (KowWin est)
      Log Kaw used:  -7.576  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.576
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7651
       Biowin2 (Non-Linear Model)     :   0.7943
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2537  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0233  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7725
       Biowin6 (MITI Non-Linear Model):   0.8854
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6294
     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):  4.77 Pa (0.0358 mm Hg)
      Log Koa (Koawin est  ): 7.576
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.28E-007 
           Octanol/air (Koa) model:  9.25E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.27E-005 
           Mackay model           :  5.03E-005 
           Octanol/air (Koa) model:  0.000739 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   5.3445 E-12 cm3/molecule-sec
          Half-Life =     2.001 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.016 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.65E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1
          Log Koc:  0.000 
    
     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: 0.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.73E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 8.641E+006  hours   (3.6E+005 days)
        Half-Life from Model Lake : 9.426E+007  hours   (3.928E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.00271         48           1000       
       Water     34.1            208          1000       
       Soil      65.9            416          1000       
       Sediment  0.0594          1.87e+003    0          
         Persistence Time: 389 hr
    
    
    
    
                        

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