ChemSpider 2D Image | 4-(4-Ethyl-1-piperazinyl)-N-(4-methoxyphenyl)-3-nitrobenzamide | C20H24N4O4

4-(4-Ethyl-1-piperazinyl)-N-(4-methoxyphenyl)-3-nitrobenzamide

  • Molecular FormulaC20H24N4O4
  • Average mass384.429 Da
  • Monoisotopic mass384.179749 Da
  • ChemSpider ID2179724

More details:

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

4-(4-Ethyl-1-piperazinyl)-N-(4-methoxyphenyl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-(4-Ethyl-1-piperazinyl)-N-(4-methoxyphenyl)-3-nitrobenzamide [ACD/IUPAC Name]
4-(4-Éthyl-1-pipérazinyl)-N-(4-méthoxyphényl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
4-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-nitrobenzamide
Benzamide, 4-(4-ethyl-1-piperazinyl)-N-(4-methoxyphenyl)-3-nitro- [ACD/Index Name]
[4-(4-ethylpiperazinyl)-3-nitrophenyl]-N-(4-methoxyphenyl)carboxamide
332168-90-8 [RN]
4-(4-Ethyl-piperazin-1-yl)-N-(4-methoxy-phenyl)-3-nitro-benzamide

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

BAS 01224834 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 505.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.5±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.73
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 31.13
    ACD/KOC (pH 7.4): 333.85
    Polar Surface Area: 91 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 305.1±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-021  (Modified Grain method)
    Subcooled liquid VP: 1.78E-017 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):  1046
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.538E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -25.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4956
   Biowin2 (Non-Linear Model)     :   0.1223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7255  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1050
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4224
 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):  2.37E-015 Pa (1.78E-017 mm Hg)
  Log Koa (Koawin est  ): 26.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+009 
       Octanol/air (Koa) model:  5.56E+013 
   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 = 158.2311 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 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    :  3.686E+004
      Log Koc:  4.567 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+024  hours   (9.916E+022 days)
    Half-Life from Model Lake : 2.596E+025  hours   (1.082E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.21e-010       1.62         1000       
   Water     50.7            4.32e+003    1000       
   Soil      49.2            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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