ChemSpider 2D Image | 1-piperidinecarboxamide, N-(3-chlorophenyl)-4-[5-[4-(1,1-dimethylethyl)phenyl]-1H-pyrazol-3-yl]- | C25H29ClN4O

1-piperidinecarboxamide, N-(3-chlorophenyl)-4-[5-[4-(1,1-dimethylethyl)phenyl]-1H-pyrazol-3-yl]-

  • Molecular FormulaC25H29ClN4O
  • Average mass436.977 Da
  • Monoisotopic mass436.203003 Da
  • ChemSpider ID1239750

More details:

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

1-Piperidinecarboxamide, N-(3-chlorophenyl)-4-[3-[4-(1,1-dimethylethyl)phenyl]-1H-pyrazol-5-yl]- [ACD/Index Name]
1-piperidinecarboxamide, N-(3-chlorophenyl)-4-[5-[4-(1,1-dimethylethyl)phenyl]-1H-pyrazol-3-yl]-
N-(3-Chlorophenyl)-4-{3-[4-(2-methyl-2-propanyl)phenyl]-1H-pyrazol-5-yl}-1-piperidinecarboxamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-4-{3-[4-(2-méthyl-2-propanyl)phényl]-1H-pyrazol-5-yl}-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-4-{3-[4-(2-methyl-2-propanyl)phenyl]-1H-pyrazol-5-yl}-1-piperidincarboxamid [German] [ACD/IUPAC Name]
(4-{5-[4-(tert-butyl)phenyl]pyrazol-3-yl}piperidyl)-N-(3-chlorophenyl)carboxamide
1025724-94-0 [RN]
4-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide
4-[5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide
MFCD05854532

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

A3577/0151839 [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: 665.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 356.1±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 125.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 6.08
    ACD/BCF (pH 5.5): 24532.75
    ACD/KOC (pH 5.5): 48157.50
    ACD/LogD (pH 7.4): 6.08
    ACD/BCF (pH 7.4): 24749.59
    ACD/KOC (pH 7.4): 48583.16
    Polar Surface Area: 61 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 355.8±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.003021
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027321 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 :   8.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.492E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -12.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2278
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7399  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3698
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5594
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  4.25E+006 
   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 = 199.1308 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 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    :  3.766E+005
      Log Koc:  5.576 

 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 = 4.507 (BCF = 3.214e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+011  hours   (6.265E+009 days)
    Half-Life from Model Lake :  1.64E+012  hours   (6.834E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.000867        1.29         1000       
   Water     0.741           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  47              3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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