ChemSpider 2D Image | Methyl 4-(4-ethyl-1-piperazinyl)-3-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}benzoate | C26H33N5O5

Methyl 4-(4-ethyl-1-piperazinyl)-3-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}benzoate

  • Molecular FormulaC26H33N5O5
  • Average mass495.571 Da
  • Monoisotopic mass495.248169 Da
  • ChemSpider ID12809833

More details:

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

4-(4-Éthyl-1-pipérazinyl)-3-{[3-nitro-4-(1-pipéridinyl)benzoyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-ethyl-1-piperazinyl)-3-[[3-nitro-4-(1-piperidinyl)benzoyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-(4-ethyl-1-piperazinyl)-3-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}benzoate [ACD/IUPAC Name]
Methyl 4-(4-ethylpiperazin-1-yl)-3-{[3-nitro-4-(piperidin-1-yl)benzoyl]amino}benzoate
Methyl-4-(4-ethyl-1-piperazinyl)-3-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(4-Ethyl-piperazin-1-yl)-3-(3-nitro-4-piperidin-1-yl-benzoylamino)-benzoic acid methyl ester
765920-21-6 [RN]
methyl 4-(4-ethylpiperazin-1-yl)-3-({[3-nitro-4-(piperidin-1-yl)phenyl]carbonyl}amino)benzoate
methyl 4-(4-ethylpiperazin-1-yl)-3-(3-nitro-4-(piperidin-1-yl)benzamido)benzoate
methyl 4-(4-ethylpiperazin-1-yl)-3-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 626.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 332.8±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 137.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 8.44
    ACD/KOC (pH 5.5): 46.38
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 324.84
    ACD/KOC (pH 7.4): 1784.85
    Polar Surface Area: 111 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 391.2±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.0229
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.502E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -17.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0249
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2560  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5947  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4569
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.7844
 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):  1.51E-010 Pa (1.13E-012 mm Hg)
  Log Koa (Koawin est  ): 22.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+004 
       Octanol/air (Koa) model:  6.08E+009 
   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 = 184.7423 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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    :  1.233E+005
      Log Koc:  5.091 

 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 = 3.027 (BCF = 1064)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+016  hours   (7.951E+014 days)
    Half-Life from Model Lake : 2.082E+017  hours   (8.674E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       1.73e-007       1.39         1000       
   Water     3.15            4.32e+003    1000       
   Soil      86.2            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.11e+003 hr

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