ChemSpider 2D Image | N-[4-(1-Piperidinylsulfonyl)phenyl]isonicotinamide | C17H19N3O3S

N-[4-(1-Piperidinylsulfonyl)phenyl]isonicotinamide

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID569759

More details:






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

4-Pyridinecarboxamide, N-[4-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
N-[4-(1-Piperidinylsulfonyl)phenyl]isonicotinamid [German] [ACD/IUPAC Name]
N-[4-(1-Piperidinylsulfonyl)phenyl]isonicotinamide [ACD/IUPAC Name]
N-[4-(1-Pipéridinylsulfonyl)phényl]isonicotinamide [French] [ACD/IUPAC Name]
N-[4-(Piperidin-1-ylsulfonyl)phenyl]isonicotinamide
MFCD04593671
N-(4-(piperidin-1-ylsulfonyl)phenyl)isonicotinamide
N-(4-piperidin-1-ylsulfonylphenyl)pyridine-4-carboxamide
N-[4-(piperidin-1-ylsulfonyl)phenyl]pyridine-4-carboxamide
N-[4-(Piperidine-1-sulfonyl)-phenyl]-isonicotinamide
More...

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

BAS 05265236 [DBID]
MLS000075718 [DBID]
SMR000013236 [DBID]
ZINC00082035 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.631
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.86
    ACD/KOC (pH 5.5): 251.12
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 15.98
    ACD/KOC (pH 7.4): 252.94
    Polar Surface Area: 88 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 256.9±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) =  2.63
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  546.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
        Subcooled liquid VP: 1.82E-009 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):  37.71
           log Kow used: 2.63 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  991.73 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.23E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.217E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.63  (KowWin est)
      Log Kaw used:  -13.594  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.224
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6387
       Biowin2 (Non-Linear Model)     :   0.3009
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1675  (months      )
       Biowin4 (Primary Survey Model) :   3.5361  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0580
       Biowin6 (MITI Non-Linear Model):   0.0076
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4542
     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):  2.43E-007 Pa (1.82E-009 mm Hg)
      Log Koa (Koawin est  ): 16.224
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  12.4 
           Octanol/air (Koa) model:  4.11E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.5991 E-12 cm3/molecule-sec
          Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.488 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4469
          Log Koc:  3.650 
    
     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 = 1.323 (BCF = 21.02)
           log Kow used: 2.63 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.747E+012  hours   (7.278E+010 days)
        Half-Life from Model Lake : 1.905E+013  hours   (7.939E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.52  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.42  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       2.62e-006       8.98         1000       
       Water     13.3            1.44e+003    1000       
       Soil      86.6            2.88e+003    1000       
       Sediment  0.147           1.3e+004     0          
         Persistence Time: 2.47e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement