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Search term: MF = 'C_{23}H_{24}Cl_{2}N_{4}O'
ChemSpider 2D Image | N-(3,5-Dichlorophenyl)-1-(3,4-dimethylphenyl)-5-(4-piperidinyl)-1H-pyrazole-4-carboxamide | C23H24Cl2N4O

N-(3,5-Dichlorophenyl)-1-(3,4-dimethylphenyl)-5-(4-piperidinyl)-1H-pyrazole-4-carboxamide

  • Molecular FormulaC23H24Cl2N4O
  • Average mass443.369 Da
  • Monoisotopic mass442.132721 Da
  • ChemSpider ID17322889

More details:

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

1H-Pyrazole-4-carboxamide, N-(3,5-dichlorophenyl)-1-(3,4-dimethylphenyl)-5-(4-piperidinyl)- [ACD/Index Name]
N-(3,5-Dichlorophenyl)-1-(3,4-dimethylphenyl)-5-(4-piperidinyl)-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-(3,5-Dichlorophényl)-1-(3,4-diméthylphényl)-5-(4-pipéridinyl)-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
N-(3,5-Dichlorphenyl)-1-(3,4-dimethylphenyl)-5-(4-piperidinyl)-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 535.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.6±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 121.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 7.05
ACD/KOC (pH 5.5): 18.73
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 29.05
ACD/KOC (pH 7.4): 77.21
Polar Surface Area: 59 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 327.6±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-014  (Modified Grain method)
    Subcooled liquid VP: 2.22E-011 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):  0.02045
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26562 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -16.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6996
   Biowin2 (Non-Linear Model)     :   0.1436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5518  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2251
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3320
 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):  2.96E-009 Pa (2.22E-011 mm Hg)
  Log Koa (Koawin est  ): 22.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+003 
       Octanol/air (Koa) model:  6.31E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6459 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.258E+005
      Log Koc:  5.100 

 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 = 3.722 (BCF = 5271)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.357E+015  hours   (9.822E+013 days)
    Half-Life from Model Lake : 2.572E+016  hours   (1.071E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       4.43e-008       2.04         1000       
   Water     1.55            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  33.1            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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