ChemSpider 2D Image | N-(2-Methoxy-5-methylphenyl)-4-(4-nitrophenyl)-1-piperazinecarboxamide | C19H22N4O4

N-(2-Methoxy-5-methylphenyl)-4-(4-nitrophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID2230724

More details:






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

1-Piperazinecarboxamide, N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)- [ACD/Index Name]
N-(2-Methoxy-5-methylphenyl)-4-(4-nitrophenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-5-methylphenyl)-4-(4-nitrophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(2-Méthoxy-5-méthylphényl)-4-(4-nitrophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(4-Nitro-phenyl)-piperazine-1-carboxylic acid (2-methoxy-5-methyl-phenyl)-amide
708244-59-1 [RN]
MFCD04281813
N-(2-methoxy-5-methylphenyl)[4-(4-nitrophenyl)piperazinyl]carboxamide
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

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

ZINC05063070 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 628.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.2±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.74
    ACD/KOC (pH 5.5): 1132.68
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.77
    ACD/KOC (pH 7.4): 1132.98
    Polar Surface Area: 91 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 283.5±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) =  3.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  535.79  (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):  1.776
           log Kow used: 3.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1397 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.70E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.900E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.55  (KowWin est)
      Log Kaw used:  -14.158  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.708
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2475
       Biowin2 (Non-Linear Model)     :   0.0154
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8233  (months      )
       Biowin4 (Primary Survey Model) :   2.9255  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2887
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8742
     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  ): 17.708
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.68 
           Octanol/air (Koa) model:  1.25E+005 
       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 = 147.4000 E-12 cm3/molecule-sec
          Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.871 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    :  1.124E+004
          Log Koc:  4.051 
    
     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 = 2.031 (BCF = 107.3)
           log Kow used: 3.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.628E+012  hours   (2.762E+011 days)
        Half-Life from Model Lake : 7.231E+013  hours   (3.013E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.22  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    14.03  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       3.27e-007       1.74         1000       
       Water     9.11            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.89            1.3e+004     0          
         Persistence Time: 2.84e+003 hr
    
    
    
    
                        

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