ChemSpider 2D Image | N-[4-[2-(2-ethyl-1-oxobutyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide | C22H27N3O3S

N-[4-[2-(2-ethyl-1-oxobutyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

  • Molecular FormulaC22H27N3O3S
  • Average mass413.533 Da
  • Monoisotopic mass413.177307 Da
  • ChemSpider ID2661513

More details:

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

Methanesulfonamide, N-[4-[1-(2-ethyl-1-oxobutyl)-4,5-dihydro-5-phenyl-1H-pyrazol-3-yl]phenyl]- [ACD/Index Name]
N-[4-[2-(2-ethyl-1-oxobutyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
N-{4-[1-(2-Ethylbutanoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide [ACD/IUPAC Name]
N-{4-[1-(2-Éthylbutanoyl)-5-phényl-4,5-dihydro-1H-pyrazol-3-yl]phényl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{4-[1-(2-Ethylbutanoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methansulfonamid [German] [ACD/IUPAC Name]
851718-40-6 [RN]
N-(4-(1-(2-ethylbutanoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 562.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.9±32.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.46
    ACD/KOC (pH 5.5): 1041.10
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 91.50
    ACD/KOC (pH 7.4): 825.06
    Polar Surface Area: 87 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 336.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-012  (Modified Grain method)
    Subcooled liquid VP: 7.19E-010 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):  0.179
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6045 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.910E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6788
   Biowin2 (Non-Linear Model)     :   0.2565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3848
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2441
 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):  9.59E-008 Pa (7.19E-010 mm Hg)
  Log Koa (Koawin est  ): 16.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.3 
       Octanol/air (Koa) model:  2.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8488 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.284E+005
      Log Koc:  5.359 

 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 = 3.041 (BCF = 1099)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.087E+009  hours   (2.953E+008 days)
    Half-Life from Model Lake : 7.731E+010  hours   (3.221E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00207         2.89         1000       
   Water     8.86            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  14.9            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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