ChemSpider 2D Image | 2-(4-Methylbenzoyl)cyclohexanecarboxylic acid | C15H18O3

2-(4-Methylbenzoyl)cyclohexanecarboxylic acid

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID2040537

More details:

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

2-(4-Methylbenzoyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-(4-Methylbenzoyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-(4-méthylbenzoyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-(4-methylbenzoyl)- [ACD/Index Name]
107147-13-7 [RN]
151830-92-1 [RN]
2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid
820991-08-0 [RN]
887594-24-3 [RN]
Cis-2-(4-Methylbenzoyl)cyclohexanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00800521 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 425.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 225.1±23.3 °C
    Index of Refraction: 1.557
    Molar Refractivity: 68.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 9.00
    ACD/KOC (pH 5.5): 76.87
    ACD/LogD (pH 7.4): 0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.24
    Polar Surface Area: 54 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 212.0±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  45.09
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.55 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 :   1.46E-010  atm-m3/mole
   Group Method:   1.77E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.122E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7645
   Biowin2 (Non-Linear Model)     :   0.5691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4564
   Biowin6 (MITI Non-Linear Model):   0.2420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5237
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 11.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1967 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156
      Log Koc:  2.193 

 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: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.191E+007  hours   (2.163E+006 days)
    Half-Life from Model Lake : 5.663E+008  hours   (2.36E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000323        11.1         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  1.01            3.24e+003    0          
     Persistence Time: 788 hr

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