ChemSpider 2D Image | N-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinecarboxamide | C22H28N6O3S

N-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinecarboxamide

  • Molecular FormulaC22H28N6O3S
  • Average mass456.561 Da
  • Monoisotopic mass456.194366 Da
  • ChemSpider ID12534889

More details:

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

3-Piperidinecarboxamide, N-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]- [ACD/Index Name]
N-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinecarboxamide [ACD/IUPAC Name]
N-[(3,5-Diméthyl-1-phényl-1H-pyrazol-4-yl)méthyl]-1-[(1-méthyl-1H-pyrazol-4-yl)sulfonyl]-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(1-Methyl-1H-pyrazole-4-sulfonyl)-piperidine-3-carboxylic acid (3,5-dimethyl-1-phenyl-1H-pyrazol-4-ylmethyl)-amide
1005704-58-4 [RN]
N-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]{1-[(1-methylpyrazol-4-yl)sulfonyl](3-piperidyl)}carboxamide
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 124.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.57
    ACD/KOC (pH 5.5): 281.68
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.57
    ACD/KOC (pH 7.4): 281.72
    Polar Surface Area: 111 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 333.9±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.24E-012 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):  24
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.479E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -18.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9778
   Biowin2 (Non-Linear Model)     :   0.8975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0083  (months      )
   Biowin4 (Primary Survey Model) :   3.2623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3430
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4527
 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):  1.65E-010 Pa (1.24E-012 mm Hg)
  Log Koa (Koawin est  ): 21.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+004 
       Octanol/air (Koa) model:  2.69E+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 = 109.4763 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 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    :  5.349E+004
      Log Koc:  4.728 

 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 = 0.879 (BCF = 7.573)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.984E+017  hours   (2.077E+016 days)
    Half-Life from Model Lake : 5.437E+018  hours   (2.266E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       2.69e-008       2.34         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement