ChemSpider 2D Image | N-[3,5-Dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]cyclohexanecarboxamide | C20H27N3O


  • Molecular FormulaC20H27N3O
  • Average mass325.448 Da
  • Monoisotopic mass325.215424 Da
  • ChemSpider ID4351021

More details:

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

Cyclohexanecarboxamide, N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]-1H-pyrazol-4-yl]- [ACD/Index Name]
N-[3,5-Dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[3,5-Dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[3,5-Diméthyl-1-(2-méthylbenzyl)-1H-pyrazol-4-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
491829-18-6 [RN]
Cyclohexanecarboxylic acid [3,5-dimethyl-1-(2-methyl-benzyl)-1H-pyrazol-4-yl]-amide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 513.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 264.1±26.8 °C
    Index of Refraction: 1.602
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 505.28
    ACD/KOC (pH 5.5): 2996.44
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 506.03
    ACD/KOC (pH 7.4): 3000.91
    Polar Surface Area: 47 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 283.9±7.0 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) =  5.33
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  495.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  210.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
        Subcooled liquid VP: 3.5E-008 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):  0.2431
           log Kow used: 5.33 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.3189 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.78E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.588E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.33  (KowWin est)
      Log Kaw used:  -9.138  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.468
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9668
       Biowin2 (Non-Linear Model)     :   0.9432
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2012  (months      )
       Biowin4 (Primary Survey Model) :   3.3780  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0832
       Biowin6 (MITI Non-Linear Model):   0.0253
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7968
     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):  4.67E-006 Pa (3.5E-008 mm Hg)
      Log Koa (Koawin est  ): 14.468
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.643 
           Octanol/air (Koa) model:  72.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.959 
           Mackay model           :  0.981 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  58.9448 E-12 cm3/molecule-sec
          Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.177 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.645E+004
          Log Koc:  4.216 
     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 = 3.406 (BCF = 2544)
           log Kow used: 5.33 (estimated)
     Volatilization from Water:
        Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.934E+007  hours   (2.472E+006 days)
        Half-Life from Model Lake : 6.473E+008  hours   (2.697E+007 days)
     Removal In Wastewater Treatment:
        Total removal:              85.72  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.99  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       0.00212         4.36         1000       
       Water     4.82            1.44e+003    1000       
       Soil      65.6            2.88e+003    1000       
       Sediment  29.6            1.3e+004     0          
         Persistence Time: 3.93e+003 hr

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