ChemSpider 2D Image | 4-(3-Methoxybenzyl)-N-(4-nitrophenyl)-1-piperazinecarboxamide | C19H22N4O4

4-(3-Methoxybenzyl)-N-(4-nitrophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID2230587

More details:






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

1-Piperazinecarboxamide, 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)- [ACD/Index Name]
4-(3-Methoxybenzyl)-N-(4-nitrophenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(3-Methoxybenzyl)-N-(4-nitrophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(3-Méthoxybenzyl)-N-(4-nitrophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
{4-[(3-methoxyphenyl)methyl]piperazinyl}-N-(4-nitrophenyl)carboxamide
4-(3-methoxybenzyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
4-(3-Methoxy-benzyl)-piperazine-1-carboxylic acid (4-nitro-phenyl)-amide
4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
439849-15-7 [RN]
MFCD04281810

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 589.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.1±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 17.24
    ACD/KOC (pH 5.5): 175.40
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 72.58
    ACD/KOC (pH 7.4): 738.62
    Polar Surface Area: 91 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 281.3±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) =  3.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  535.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.15E-011  (Modified Grain method)
        Subcooled liquid VP: 3.37E-009 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):  9.459
           log Kow used: 3.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.1577 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.31E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.108E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.15  (KowWin est)
      Log Kaw used:  -15.663  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.813
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1928
       Biowin2 (Non-Linear Model)     :   0.0087
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8981  (months      )
       Biowin4 (Primary Survey Model) :   2.9941  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3777
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6052
     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):  4.49E-007 Pa (3.37E-009 mm Hg)
      Log Koa (Koawin est  ): 18.813
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.68 
           Octanol/air (Koa) model:  1.6E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 166.0698 E-12 cm3/molecule-sec
          Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.773 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9230
          Log Koc:  3.965 
    
     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 = 1.727 (BCF = 53.39)
           log Kow used: 3.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.122E+014  hours   (8.842E+012 days)
        Half-Life from Model Lake : 2.315E+015  hours   (9.646E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.19  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.05  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       1.06e-008       1.55         1000       
       Water     10.1            1.44e+003    1000       
       Soil      89.5            2.88e+003    1000       
       Sediment  0.362           1.3e+004     0          
         Persistence Time: 2.74e+003 hr
    
    
    
    
                        

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