ChemSpider 2D Image | N-[4-(Diallylsulfamoyl)phenyl]nicotinamide | C18H19N3O3S

N-[4-(Diallylsulfamoyl)phenyl]nicotinamide

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID4104333

More details:






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

3-Pyridinecarboxamide, N-[4-[(di-2-propen-1-ylamino)sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(Diallylsulfamoyl)phenyl]nicotinamid [German] [ACD/IUPAC Name]
N-[4-(Diallylsulfamoyl)phenyl]nicotinamide [ACD/IUPAC Name]
N-[4-(Diallylsulfamoyl)phényl]nicotinamide [French] [ACD/IUPAC Name]
3-pyridinecarboxamide, N-[4-[(di-2-propenylamino)sulfonyl]phenyl]-
875108-80-8 [RN]
AC1NL1QU
AGN-PC-0LJFGP
AKOS000500509
ARONIS010907
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43341745 [DBID]
ZINC06703883 [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: 1.606
    Molar Refractivity: 97.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.02
    ACD/KOC (pH 5.5): 821.87
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.39
    ACD/KOC (pH 7.4): 825.49
    Polar Surface Area: 88 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 283.3±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) =  2.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  545.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
        Subcooled liquid VP: 1.92E-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):  16.65
           log Kow used: 2.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  80.244 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.04E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.079E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.96  (KowWin est)
      Log Kaw used:  -13.371  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.331
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6330
       Biowin2 (Non-Linear Model)     :   0.2663
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1409  (months      )
       Biowin4 (Primary Survey Model) :   3.5187  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0564
       Biowin6 (MITI Non-Linear Model):   0.0046
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2433
     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):  2.56E-007 Pa (1.92E-009 mm Hg)
      Log Koa (Koawin est  ): 16.331
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  11.7 
           Octanol/air (Koa) model:  5.26E+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 =  72.9643 E-12 cm3/molecule-sec
          Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.759 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
          Half-Life =     0.477 Days (at 7E11 mol/cm3)
          Half-Life =     11.460 Hrs
       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    :  7421
          Log Koc:  3.870 
    
     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 = 1.577 (BCF = 37.77)
           log Kow used: 2.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.064E+012  hours   (4.435E+010 days)
        Half-Life from Model Lake : 1.161E+013  hours   (4.838E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.36  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.24  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       3.8e-006        2.69         1000       
       Water     10.9            1.44e+003    1000       
       Soil      88.8            2.88e+003    1000       
       Sediment  0.249           1.3e+004     0          
         Persistence Time: 2.66e+003 hr
    
    
    
    
                        

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