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

N-(4-{[3,5-Dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]sulfamoyl}phenyl)acetamide

  • 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]
MFCD02372689
N-(4-{[3,5-dimethyl-1-(naphthalen-1-ylmethyl)-1H-pyrazol-4-yl]sulfamoyl}phenyl)acetamide
N-[4-({[3,5-dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]amino}sulfonyl)phenyl]acetamide
N-[4-(3,5-Dimethyl-1-naphthalen-1-ylmethyl-1H-pyrazol-4-ylsulfamoyl)-phenyl]-acetamide
N-[4-[[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]sulfamoyl]phenyl]acetamide

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, version: 14.00

    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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