ChemSpider 2D Image | N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-methyl-4-(2-methyl-2-propanyl)benzenesulfonamide | C22H27N3O3S

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

  • Molecular FormulaC22H27N3O3S
  • Average mass413.533 Da
  • Monoisotopic mass413.177307 Da
  • ChemSpider ID1035961

More details:

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)-4-(1,1-dimethylethyl)-N-methyl- [ACD/Index Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-methyl-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-N-méthyl-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-methyl-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
381241-77-6 [RN]
4-({[4-(tert-butyl)phenyl]sulfonyl}methylamino)-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
4-tert-butyl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-methylbenzene-1-sulfonamide
4-tert-butyl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-methylbenzenesulfonamide
4-tert-butyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide
AC1LO2ZR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/41280638 [DBID]
ZINC01013260 [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: 515.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.4±32.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 115.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.06
    ACD/KOC (pH 5.5): 1544.43
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.06
    ACD/KOC (pH 7.4): 1544.47
    Polar Surface Area: 69 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 322.9±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  10.81
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -10.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4948
   Biowin2 (Non-Linear Model)     :   0.0580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0952  (months      )
   Biowin4 (Primary Survey Model) :   3.1026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3741
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6163
 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):  1.03E-007 Pa (7.74E-010 mm Hg)
  Log Koa (Koawin est  ): 12.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.1 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3624 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.227 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.228E+004
      Log Koc:  4.794 

 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 = 1.435 (BCF = 27.23)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.013E+008  hours   (2.506E+007 days)
    Half-Life from Model Lake :  6.56E+009  hours   (2.733E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.017           6.26         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.187           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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