ChemSpider 2D Image | Methyl 4-(4-acetyl-1-piperazinyl)-3-[(4-methoxy-3-nitrobenzoyl)amino]benzoate | C22H24N4O7

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

  • Molecular FormulaC22H24N4O7
  • Average mass456.449 Da
  • Monoisotopic mass456.164490 Da
  • ChemSpider ID17518617

More details:

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

4-(4-Acétyl-1-pipérazinyl)-3-[(4-méthoxy-3-nitrobenzoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-acetyl-1-piperazinyl)-3-[(4-methoxy-3-nitrobenzoyl)amino]-, methyl ester [ACD/Index Name]
Methyl 4-(4-acetyl-1-piperazinyl)-3-[(4-methoxy-3-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Methyl 4-(4-acetylpiperazin-1-yl)-3-[(4-methoxy-3-nitrobenzoyl)amino]benzoate
Methyl-4-(4-acetyl-1-piperazinyl)-3-[(4-methoxy-3-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(4-Acetyl-piperazin-1-yl)-3-(4-methoxy-3-nitro-benzoylamino)-benzoic acid methyl ester
767314-81-8 [RN]
methyl 4-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-nitrobenzamido)benzoate
methyl 4-(4-acetylpiperazin-1-yl)-3-{[(4-methoxy-3-nitrophenyl)carbonyl]amino}benzoate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 630.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 335.0±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 118.8±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.87
    ACD/KOC (pH 5.5): 423.99
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.87
    ACD/KOC (pH 7.4): 424.01
    Polar Surface Area: 134 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 336.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-015  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  5.251
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -18.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7463
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7397  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5301
 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):  3.84E-010 Pa (2.88E-012 mm Hg)
  Log Koa (Koawin est  ): 20.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+003 
       Octanol/air (Koa) model:  7.11E+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 =  74.0184 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.734 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    :  1336
      Log Koc:  3.126 

 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 = 1.123 (BCF = 13.28)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.318E+016  hours   (2.632E+015 days)
    Half-Life from Model Lake : 6.892E+017  hours   (2.872E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       4.06e-008       3.47         1000       
   Water     14.6            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.21e+003 hr

    Click to predict properties on the Chemicalize site


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