ChemSpider 2D Image | N-{4-[(3,5-Dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}cyclohexanecarboxamide | C19H23N3O2

N-{4-[(3,5-Dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}cyclohexanecarboxamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID637806

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

Cyclohexanecarboxamide, N-[4-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl]- [ACD/Index Name]
N-{4-[(3,5-Dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{4-[(3,5-Dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-{4-[(3,5-Diméthyl-1H-pyrazol-1-yl)carbonyl]phényl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
523999-96-4 [RN]
AC1LE4MT
AGN-PC-0JVKTE
ARONIS002829
Cyclohexanecarboxylic acid [4-(3,5-dimethyl-pyrazole-1-carbonyl)-phenyl]-amide
FMQOPIHXBWFHNP-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41006881 [DBID]
IFLab1_005707 [DBID]
ZINC00142697 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.624
    Molar Refractivity: 93.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.18
    ACD/KOC (pH 5.5): 2114.01
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 310.18
    ACD/KOC (pH 7.4): 2114.01
    Polar Surface Area: 64 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 265.9±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) =  4.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.7E-010  (Modified Grain method)
        Subcooled liquid VP: 1.84E-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):  0.9416
           log Kow used: 4.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15.224 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.34E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.730E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.64  (KowWin est)
      Log Kaw used:  -10.467  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.107
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9121
       Biowin2 (Non-Linear Model)     :   0.9032
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2761  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4466  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1058
       Biowin6 (MITI Non-Linear Model):   0.0238
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5131
     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):  2.45E-006 Pa (1.84E-008 mm Hg)
      Log Koa (Koawin est  ): 15.107
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.22 
           Octanol/air (Koa) model:  314 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.978 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 215.6732 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.595 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1017
          Log Koc:  3.007 
    
     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 = 2.875 (BCF = 750.7)
           log Kow used: 4.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.266E+009  hours   (5.277E+007 days)
        Half-Life from Model Lake : 1.382E+010  hours   (5.756E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              63.14  percent
        Total biodegradation:        0.57  percent
        Total sludge adsorption:    62.57  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       0.000385        1.19         1000       
       Water     9.64            900          1000       
       Soil      80.4            1.8e+003     1000       
       Sediment  9.93            8.1e+003     0          
         Persistence Time: 2.03e+003 hr
    
    
    
    
                        

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