ChemSpider 2D Image | 4-[(1-Ethyl-1H-pyrazol-4-yl)sulfonyl]-2-methyl-1-(4-methylphenyl)piperazine | C17H24N4O2S

4-[(1-Ethyl-1H-pyrazol-4-yl)sulfonyl]-2-methyl-1-(4-methylphenyl)piperazine

  • Molecular FormulaC17H24N4O2S
  • Average mass348.463 Da
  • Monoisotopic mass348.161987 Da
  • ChemSpider ID4972506

More details:






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

4-[(1-Ethyl-1H-pyrazol-4-yl)sulfonyl]-2-methyl-1-(4-methylphenyl)piperazin [German] [ACD/IUPAC Name]
4-[(1-Ethyl-1H-pyrazol-4-yl)sulfonyl]-2-methyl-1-(4-methylphenyl)piperazine [ACD/IUPAC Name]
4-[(1-Éthyl-1H-pyrazol-4-yl)sulfonyl]-2-méthyl-1-(4-méthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-methyl-1-(4-methylphenyl)- [ACD/Index Name]
1-ethyl-4-{[3-methyl-4-(4-methylphenyl)piperazinyl]sulfonyl}pyrazole
4-(1-Ethyl-1H-pyrazole-4-sulfonyl)-2-methyl-1-p-tolyl-piperazine
4-(1-ethylpyrazol-4-yl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
4-(1-ETHYLPYRAZOL-4-YLSULFONYL)-2-METHYL-1-(4-METHYLPHENYL)PIPERAZINE
898082-49-0 [RN]
MFCD05085725

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 536.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.0±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 40.94
    ACD/KOC (pH 5.5): 424.65
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.15
    ACD/KOC (pH 7.4): 727.55
    Polar Surface Area: 67 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 275.5±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) =  2.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  474.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
        Subcooled liquid VP: 1.23E-007 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):  24.09
           log Kow used: 2.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  168.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.94E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.293E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.83  (KowWin est)
      Log Kaw used:  -8.793  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.623
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4311
       Biowin2 (Non-Linear Model)     :   0.0270
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0995  (months      )
       Biowin4 (Primary Survey Model) :   2.9885  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1967
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6369
     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):  1.64E-005 Pa (1.23E-007 mm Hg)
      Log Koa (Koawin est  ): 11.623
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.183 
           Octanol/air (Koa) model:  0.103 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.869 
           Mackay model           :  0.936 
           Octanol/air (Koa) model:  0.892 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 243.0002 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.528 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3574
          Log Koc:  3.553 
    
     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 = 1.481 (BCF = 30.3)
           log Kow used: 2.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.774E+007  hours   (1.156E+006 days)
        Half-Life from Model Lake : 3.026E+008  hours   (1.261E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.48  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.37  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       0.00205         1.06         1000       
       Water     12              1.44e+003    1000       
       Soil      87.8            2.88e+003    1000       
       Sediment  0.203           1.3e+004     0          
         Persistence Time: 2.48e+003 hr
    
    
    
    
                        

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