ChemSpider 2D Image | N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methylbenzenesulfonamide | C18H19N3O3S

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methylbenzenesulfonamide

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID2138324

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

Benzenesulfonamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-methyl- [ACD/Index Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-2-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
2,3-dimethyl-4-{[(2-methylphenyl)sulfonyl]amino}-1-phenyl-3-pyrazolin-5-one
78439-88-0 [RN]
AC1MEY5P
AC1Q403Q
AG-690/11838133
AGN-PC-0KM7MB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00719440 [DBID]
BIM-0028782.P001 [DBID]
CBMicro_028678 [DBID]
ZINC03877782 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 498.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.4±31.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 97.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.31
    ACD/KOC (pH 5.5): 175.73
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.49
    Polar Surface Area: 78 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 259.1±5.0 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) =  1.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  536.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
        Subcooled liquid VP: 3.28E-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):  528.2
           log Kow used: 1.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12194 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.85E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.852E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.20  (KowWin est)
      Log Kaw used:  -10.803  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.003
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7601
       Biowin2 (Non-Linear Model)     :   0.5767
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3565  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2684  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2350
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3355
     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):  4.37E-007 Pa (3.28E-009 mm Hg)
      Log Koa (Koawin est  ): 12.003
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.86 
           Octanol/air (Koa) model:  0.247 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  0.952 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.9016 E-12 cm3/molecule-sec
          Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.441 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.124E+004
          Log Koc:  4.051 
    
     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 = 0.224 (BCF = 1.673)
           log Kow used: 1.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.875E+009  hours   (1.198E+008 days)
        Half-Life from Model Lake : 3.136E+010  hours   (1.307E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       0.00196         6.5          1000       
       Water     38.1            900          1000       
       Soil      61.8            1.8e+003     1000       
       Sediment  0.0847          8.1e+003     0          
         Persistence Time: 1.09e+003 hr
    
    
    
    
                        

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