ChemSpider 2D Image | N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-2-methylbenzamide | C22H27N3O2

N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-2-methylbenzamide

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID904034

More details:

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

Benzamide, 2-methyl-N-[4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-2-methylbenzamid [German] [ACD/IUPAC Name]
N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-2-methylbenzamide [ACD/IUPAC Name]
N-[4-(4-Isobutyryl-1-pipérazinyl)phényl]-2-méthylbenzamide [French] [ACD/IUPAC Name]
N-[4-(4-Isobutyrylpiperazin-1-yl)phenyl]-2-methylbenzamide
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
2-methyl-N-{4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}benzamide
672920-97-7 [RN]
N-[4-(4-Isobutyryl-piperazin-1-yl)-phenyl]-2-methyl-benzamide

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

BAS 07537197 [DBID]
ZINC00738424 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 512.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.6±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.19
    ACD/KOC (pH 5.5): 1115.51
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.69
    ACD/KOC (pH 7.4): 1119.92
    Polar Surface Area: 53 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 312.5±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.67  (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):  6.297
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.865E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -11.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.8257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9534  (months      )
   Biowin4 (Primary Survey Model) :   3.3748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0705
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3148
 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  ): 15.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  574 
   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 = 129.7459 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 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    :  1.68E+004
      Log Koc:  4.225 

 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 = 1.914 (BCF = 82.02)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.355E+010  hours   (1.815E+009 days)
    Half-Life from Model Lake : 4.751E+011  hours   (1.98E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00014         1.98         1000       
   Water     9.43            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.615           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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