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

N-Methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]-1-(methylsulfonyl)-4-piperidinecarboxamide

  • Molecular FormulaC13H22N4O3S
  • Average mass314.404 Da
  • Monoisotopic mass314.141266 Da
  • ChemSpider ID12532468

More details:






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

4-Piperidinecarboxamide, N-methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]-1-(methylsulfonyl)- [ACD/Index Name]
N-Methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]-1-(methylsulfonyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]-1-(methylsulfonyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Méthyl-N-[(1-méthyl-1H-pyrazol-5-yl)méthyl]-1-(méthylsulfonyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-METHANESULFONYL-N-METHYL-N-[(1-METHYL-1H-PYRAZOL-5-YL)METHYL]PIPERIDINE-4-CARBOXAMIDE
1-METHANESULFONYL-N-METHYL-N-[(2-METHYLPYRAZOL-3-YL)METHYL]PIPERIDINE-4-CARBOXAMIDE
1-Methanesulfonyl-piperidine-4-carboxylic acid methyl-(2-methyl-2H-pyrazol-3-ylmethyl)-amide
N-methyl-N-[(1-methylpyrazol-5-yl)methyl][1-(methylsulfonyl)(4-piperidyl)]carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 522.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.9±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 82.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.73
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.73
Polar Surface Area: 84 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 237.0±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-009  (Modified Grain method)
    Subcooled liquid VP: 3.62E-007 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):  609.6
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1291e+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 :   9.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.384E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -12.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8080
   Biowin2 (Non-Linear Model)     :   0.7748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0433
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6093
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  0.513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5685 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  451
      Log Koc:  2.654 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+011  hours   (4.764E+009 days)
    Half-Life from Model Lake : 1.247E+012  hours   (5.197E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.22e-007       1.8          1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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