ChemSpider 2D Image | Methyl 4-(4-acetyl-1-piperazinyl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate | C22H24N4O6

Methyl 4-(4-acetyl-1-piperazinyl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate

  • Molecular FormulaC22H24N4O6
  • Average mass440.449 Da
  • Monoisotopic mass440.169586 Da
  • ChemSpider ID4090469

More details:

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

4-(4-Acétyl-1-pipérazinyl)-3-[(2-méthyl-3-nitrobenzoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-acetyl-1-piperazinyl)-3-[(2-methyl-3-nitrobenzoyl)amino]-, methyl ester [ACD/Index Name]
Methyl 4-(4-acetyl-1-piperazinyl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Methyl 4-(4-acetylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
Methyl-4-(4-acetyl-1-piperazinyl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(4-Acetyl-piperazin-1-yl)-3-(2-methyl-3-nitro-benzoylamino)-benzoic acid methyl ester
767314-88-5 [RN]
METHYL 4-(4-ACETYLPIPERAZIN-1-YL)-3-(2-METHYL-3-NITROBENZAMIDO)BENZOATE
methyl 4-(4-acetylpiperazin-1-yl)-3-{[(2-methyl-3-nitrophenyl)carbonyl]amino}benzoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 605.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.1±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 116.9±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 73.01
    ACD/KOC (pH 5.5): 750.60
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.02
    ACD/KOC (pH 7.4): 750.68
    Polar Surface Area: 125 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 328.9±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-015  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  2.648
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.073E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -16.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6767
   Biowin2 (Non-Linear Model)     :   0.8871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7584  (months      )
   Biowin4 (Primary Survey Model) :   3.3872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1032
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0003
 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):  8E-010 Pa (6E-012 mm Hg)
  Log Koa (Koawin est  ): 19.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E+003 
       Octanol/air (Koa) model:  1.1E+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 =  71.4548 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.796 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    :  3103
      Log Koc:  3.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.929E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.460  years  
  Kb Half-Life at pH 7:      24.598  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.482 (BCF = 30.36)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.321E+015  hours   (1.384E+014 days)
    Half-Life from Model Lake : 3.623E+016  hours   (1.51E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       5.72e-007       3.59         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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