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ChemSpider 2D Image | 3,5-Dimethyl-N-{4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}benzamide | C27H29N3O2

3,5-Dimethyl-N-{4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}benzamide

  • Molecular FormulaC27H29N3O2
  • Average mass427.538 Da
  • Monoisotopic mass427.225983 Da
  • ChemSpider ID1648060

More details:

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

3,5-Dimethyl-N-{4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3,5-Dimethyl-N-{4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}benzamide [ACD/IUPAC Name]
3,5-Diméthyl-N-{4-[4-(4-méthylbenzoyl)-1-pipérazinyl]phényl}benzamide [French] [ACD/IUPAC Name]
3,5-Dimethyl-N-{4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl}benzamide
Benzamide, 3,5-dimethyl-N-[4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
3,5-dimethyl-N-(4-{4-[(4-methylphenyl)carbonyl]piperazin-1-yl}phenyl)benzamide
3,5-dimethyl-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
3,5-Dimethyl-N-{4-[4-(4-methyl-benzoyl)-piperazin-1-yl]-phenyl}-benzamide
701930-84-9 [RN]
AC1M34CB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02852653 [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: 584.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.5±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 128.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1377.04
    ACD/KOC (pH 5.5): 6135.36
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1383.85
    ACD/KOC (pH 7.4): 6165.71
    Polar Surface Area: 53 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 357.5±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-011 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):  0.1661
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.401E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -12.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9231
   Biowin2 (Non-Linear Model)     :   0.8616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0977
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0196
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 17.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  1.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1033 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.349E+005
      Log Koc:  5.130 

 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 = 2.991 (BCF = 980.3)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.449E+011  hours   (1.437E+010 days)
    Half-Life from Model Lake : 3.763E+012  hours   (1.568E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.000818        1.93         1000       
   Water     3.31            4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  10              3.89e+004    0          
     Persistence Time: 8.71e+003 hr

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