ChemSpider 2D Image | N-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-1-(methylsulfonyl)-4-piperidinecarboxamide | C13H22N4O3S

N-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-1-(methylsulfonyl)-4-piperidinecarboxamide

  • Molecular FormulaC13H22N4O3S
  • Average mass314.404 Da
  • Monoisotopic mass314.141266 Da
  • ChemSpider ID12533080

More details:

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

4-Piperidinecarboxamide, N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-(methylsulfonyl)- [ACD/Index Name]
N-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-1-(methylsulfonyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-1-(methylsulfonyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(1-Éthyl-5-méthyl-1H-pyrazol-4-yl)-1-(méthylsulfonyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1005706-05-7 [RN]
1-Methanesulfonyl-piperidine-4-carboxylic acid (1-ethyl-5-methyl-1H-pyrazol-4-yl)-amide
N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-(methylsulfonyl)piperidine-4-carboxamide
N-(1-ETHYL-5-METHYL-1H-PYRAZOL-4-YL)-1-METHANESULFONYLPIPERIDINE-4-CARBOXAMIDE
N-(1-ethyl-5-methylpyrazol-4-yl)[1-(methylsulfonyl)(4-piperidyl)]carboxamide
N-(1-ETHYL-5-METHYLPYRAZOL-4-YL)-1-METHANESULFONYLPIPERIDINE-4-CARBOXAMIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 2.03
    ACD/KOC (pH 5.5): 57.67
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 2.03
    ACD/KOC (pH 7.4): 57.79
    Polar Surface Area: 93 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 230.9±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-010  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  2058
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1666e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8627
   Biowin2 (Non-Linear Model)     :   0.8597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0947
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7728
 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):  4.67E-006 Pa (3.5E-008 mm Hg)
  Log Koa (Koawin est  ): 12.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  2.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.8282 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.9
      Log Koc:  2.146 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.493E+010  hours   (2.289E+009 days)
    Half-Life from Model Lake : 5.992E+011  hours   (2.497E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.08e-006       1.09         1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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