ChemSpider 2D Image | N-(4-{[3,5-Dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]sulfamoyl}phenyl)acetamide | C24H24N4O3S


  • Molecular FormulaC24H24N4O3S
  • Average mass448.537 Da
  • Monoisotopic mass448.156921 Da
  • ChemSpider ID3528763

More details:

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

Acetamide, N-[4-[[[3,5-dimethyl-1-(1-naphthalenylmethyl)-1H-pyrazol-4-yl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[3,5-Dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[3,5-Dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[3,5-Diméthyl-1-(1-naphtylméthyl)-1H-pyrazol-4-yl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
514842-27-4 [RN]

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

AK-968/15604663 [DBID]
ZINC02761405 [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: 1.653
    Molar Refractivity: 126.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 344.22
    ACD/KOC (pH 5.5): 2275.42
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 287.01
    ACD/KOC (pH 7.4): 1897.24
    Polar Surface Area: 101 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 344.4±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) =  5.03
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  679.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  296.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.38E-016  (Modified Grain method)
        Subcooled liquid VP: 5.72E-013 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):  0.07704
           log Kow used: 5.03 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0056234 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.74E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.121E-015 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.03  (KowWin est)
      Log Kaw used:  -14.816  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.846
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8535
       Biowin2 (Non-Linear Model)     :   0.6189
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0040  (months      )
       Biowin4 (Primary Survey Model) :   3.2690  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3776
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6120
     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):  7.63E-011 Pa (5.72E-013 mm Hg)
      Log Koa (Koawin est  ): 19.846
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.93E+004 
           Octanol/air (Koa) model:  1.72E+007 
       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 =  93.6353 E-12 cm3/molecule-sec
          Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.371 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    :  1.882E+005
          Log Koc:  5.275 
     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 = 3.173 (BCF = 1490)
           log Kow used: 5.03 (estimated)
     Volatilization from Water:
        Henry LC:  3.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.315E+013  hours   (1.381E+012 days)
        Half-Life from Model Lake : 3.617E+014  hours   (1.507E+013 days)
     Removal In Wastewater Treatment:
        Total removal:              78.63  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.95  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       0.000491        2.74         1000       
       Water     6.06            1.44e+003    1000       
       Soil      74.2            2.88e+003    1000       
       Sediment  19.8            1.3e+004     0          
         Persistence Time: 3.52e+003 hr

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