ChemSpider 2D Image | N-[4-(4-Benzoyl-1-piperazinyl)phenyl]-3-methylbutanamide | C22H27N3O2

N-[4-(4-Benzoyl-1-piperazinyl)phenyl]-3-methylbutanamide

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID904021

More details:






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

Butanamide, N-[4-(4-benzoyl-1-piperazinyl)phenyl]-3-methyl- [ACD/Index Name]
N-[4-(4-Benzoyl-1-piperazinyl)phenyl]-3-methylbutanamid [German] [ACD/IUPAC Name]
N-[4-(4-Benzoyl-1-piperazinyl)phenyl]-3-methylbutanamide [ACD/IUPAC Name]
N-[4-(4-Benzoyl-1-pipérazinyl)phényl]-3-méthylbutanamide [French] [ACD/IUPAC Name]
N-[4-(4-Benzoylpiperazin-1-yl)phenyl]-3-methylbutanamide
3-methyl-N-{4-[4-(phenylcarbonyl)piperazin-1-yl]phenyl}butanamide
898110-39-9 [RN]
CKKSJYAXOAHRFI-UHFFFAOYSA-N
N-[4-(4-Benzoyl-piperazin-1-yl)-phenyl]-3-methyl-butyramide

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

ZINC00738404 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 604.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.5±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 107.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 58.62
    ACD/KOC (pH 5.5): 625.79
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.89
    ACD/KOC (pH 7.4): 682.06
    Polar Surface Area: 53 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 312.8±3.0 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) =  2.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  552.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  237.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.37E-012  (Modified Grain method)
        Subcooled liquid VP: 1.24E-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):  15.05
           log Kow used: 2.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.5918 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.09E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.035E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.95  (KowWin est)
      Log Kaw used:  -11.898  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.848
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9167
       Biowin2 (Non-Linear Model)     :   0.9415
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0503  (months      )
       Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0543
       Biowin6 (MITI Non-Linear Model):   0.0090
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.7943
     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):  1.65E-007 Pa (1.24E-009 mm Hg)
      Log Koa (Koawin est  ): 14.848
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  18.1 
           Octanol/air (Koa) model:  173 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 132.9935 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.965 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    :  1.836E+004
          Log Koc:  4.264 
    
     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 = 1.573 (BCF = 37.39)
           log Kow used: 2.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.622E+010  hours   (1.509E+009 days)
        Half-Life from Model Lake : 3.952E+011  hours   (1.647E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.29  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.17  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       0.000178        1.93         1000       
       Water     11              1.44e+003    1000       
       Soil      88.8            2.88e+003    1000       
       Sediment  0.244           1.3e+004     0          
         Persistence Time: 2.65e+003 hr
    
    
    
    
                        

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