ChemSpider 2D Image | 4-Methoxy-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}-3-nitrobenzamide | C26H26N4O5

4-Methoxy-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}-3-nitrobenzamide

  • Molecular FormulaC26H26N4O5
  • Average mass474.508 Da
  • Monoisotopic mass474.190308 Da
  • ChemSpider ID3697520

More details:

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

4-Methoxy-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}-3-nitrobenzamide [ACD/IUPAC Name]
4-Méthoxy-N-{4-[4-(2-méthylbenzoyl)-1-pipérazinyl]phényl}-3-nitrobenzamide [French] [ACD/IUPAC Name]
4-Methoxy-N-{4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl}-3-nitrobenzamide
Benzamide, 4-methoxy-N-[4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl]-3-nitro- [ACD/Index Name]
4-methoxy-N-(4-{4-[(2-methylphenyl)carbonyl]piperazin-1-yl}phenyl)-3-nitrobenzamide
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
4-Methoxy-N-{4-[4-(2-methyl-benzoyl)-piperazin-1-yl]-phenyl}-3-nitro-benzamide
642426-12-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.9±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 132.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.72
    ACD/KOC (pH 5.5): 1054.40
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.57
    ACD/KOC (pH 7.4): 1062.08
    Polar Surface Area: 108 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 360.8±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-016  (Modified Grain method)
    Subcooled liquid VP: 3.42E-013 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):  0.359
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.991E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -16.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6182
   Biowin2 (Non-Linear Model)     :   0.4371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4848  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3123
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3917
 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):  4.56E-011 Pa (3.42E-013 mm Hg)
  Log Koa (Koawin est  ): 20.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+004 
       Octanol/air (Koa) model:  3.55E+007 
   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 = 130.5097 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 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    :  4.399E+004
      Log Koc:  4.643 

 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 = 2.070 (BCF = 117.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.895E+015  hours   (7.896E+013 days)
    Half-Life from Model Lake : 2.067E+016  hours   (8.614E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       7.02e-006       1.97         1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.662           3.89e+004    0          
     Persistence Time: 7.71e+003 hr

    Click to predict properties on the Chemicalize site


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