ChemSpider 2D Image | N-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]-1-piperidinecarboxamide | C22H21Cl3N4O

N-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]-1-piperidinecarboxamide

  • Molecular FormulaC22H21Cl3N4O
  • Average mass463.787 Da
  • Monoisotopic mass462.078094 Da
  • ChemSpider ID9721957

More details:

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

1-Piperidinecarboxamide, N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]- [ACD/Index Name]
N-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]-1-piperidinecarboxamide [ACD/IUPAC Name]
N-[5-(4-Chlorophényl)-1-(2,4-dichlorophényl)-4-méthyl-1H-pyrazol-3-yl]-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-[5-(4-Chlorphenyl)-1-(2,4-dichlorphenyl)-4-methyl-1H-pyrazol-3-yl]-1-piperidincarboxamid [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: 642.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.2±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 122.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30253.85
ACD/KOC (pH 5.5): 56095.32
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30253.02
ACD/KOC (pH 7.4): 56093.78
Polar Surface Area: 50 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 327.8±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-014  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  0.00183
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031343 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -14.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0342
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4796  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6140  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4515
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0106
 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):  4.77E-009 Pa (3.58E-011 mm Hg)
  Log Koa (Koawin est  ): 21.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  628 
       Octanol/air (Koa) model:  4.61E+008 
   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 =  52.4738 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.446 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    :  2.434E+005
      Log Koc:  5.386 

 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 = 4.551 (BCF = 3.553e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+013  hours   (6.109E+011 days)
    Half-Life from Model Lake : 1.599E+014  hours   (6.664E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       3.65e-006       4.89         1000       
   Water     0.695           4.32e+003    1000       
   Soil      54              8.64e+003    1000       
   Sediment  45.3            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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