ChemSpider 2D Image | 3,5-Dimethoxy-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}benzamide | C27H29N3O4

3,5-Dimethoxy-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}benzamide

  • Molecular FormulaC27H29N3O4
  • Average mass459.537 Da
  • Monoisotopic mass459.215820 Da
  • ChemSpider ID904160

More details:

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

3,5-Dimethoxy-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3,5-Dimethoxy-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}benzamide [ACD/IUPAC Name]
3,5-Diméthoxy-N-{4-[4-(2-méthylbenzoyl)-1-pipérazinyl]phényl}benzamide [French] [ACD/IUPAC Name]
3,5-Dimethoxy-N-{4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl}benzamide
Benzamide, 3,5-dimethoxy-N-[4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
3,5-dimethoxy-N-(4-{4-[(2-methylphenyl)carbonyl]piperazin-1-yl}phenyl)benzamide
3,5-dimethoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
3,5-Dimethoxy-N-{4-[4-(2-methyl-benzoyl)-piperazin-1-yl]-phenyl}-benzamide
642426-28-6 [RN]
AC1LL1NW
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 614.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.3±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 132.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 210.36
    ACD/KOC (pH 5.5): 1596.59
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.37
    ACD/KOC (pH 7.4): 1611.87
    Polar Surface Area: 71 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 372.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-015  (Modified Grain method)
    Subcooled liquid VP: 2.44E-012 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):  0.6537
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.914E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -15.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0623
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6293  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0792
 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):  3.25E-010 Pa (2.44E-012 mm Hg)
  Log Koa (Koawin est  ): 19.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+003 
       Octanol/air (Koa) model:  4.31E+006 
   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 = 228.8525 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 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    :  2.66E+004
      Log Koc:  4.425 

 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 = 2.273 (BCF = 187.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+014  hours   (5.178E+012 days)
    Half-Life from Model Lake : 1.356E+015  hours   (5.649E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.3e-005        1.12         1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

    Click to predict properties on the Chemicalize site


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