ChemSpider 2D Image | 1-Methyl-4-oxocyclohexanecarboxylic acid | C8H12O3

1-Methyl-4-oxocyclohexanecarboxylic acid

  • Molecular FormulaC8H12O3
  • Average mass156.179 Da
  • Monoisotopic mass156.078644 Da
  • ChemSpider ID11499335

More details:

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

1-Methyl-4-oxocyclohexancarbonsäure [German] [ACD/IUPAC Name]
1-methyl-4-oxocyclohexane-1-carboxylic acid
1-Methyl-4-oxocyclohexanecarboxylic acid [ACD/IUPAC Name]
24463-41-0 [RN]
Acide 1-méthyl-4-oxocyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-methyl-4-oxo- [ACD/Index Name]
[24463-41-0] [RN]
1-methyl-4-oxo-cyclohexanecarboxylic acid
1-Methyl-4-oxocyclohexanecarboxylicacid
AGN-PC-03R70O
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 299.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±6.0 kJ/mol
    Flash Point: 148.9±21.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 38.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.29
    ACD/LogD (pH 5.5): -0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.61
    ACD/LogD (pH 7.4): -2.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 54 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 133.6±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000899  (Modified Grain method)
    Subcooled liquid VP: 0.00327 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):  3.967e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.873e+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 :   5.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -7.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5688
   Biowin2 (Non-Linear Model)     :   0.3225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9840  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6933
   Biowin6 (MITI Non-Linear Model):   0.7940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2629
 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):  0.436 Pa (0.00327 mm Hg)
  Log Koa (Koawin est  ): 8.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-006 
       Octanol/air (Koa) model:  6.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  0.00544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3713 E-12 cm3/molecule-sec
      Half-Life =     0.941 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+006  hours   (6.037E+004 days)
    Half-Life from Model Lake : 1.581E+007  hours   (6.586E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0115          22.6         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr

    Click to predict properties on the Chemicalize site


    Advertisement