ChemSpider 2D Image | 1-Naphthyl(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanone | C29H28N4O3


  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID2207116

More details:

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

1-Naphthyl(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
1-Naphthyl(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanone [ACD/IUPAC Name]
1-Naphtyl(4-{4-nitro-3-[(2-phényléthyl)amino]phényl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, 1-naphthalenyl[4-[4-nitro-3-[(2-phenylethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
524033-58-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 740.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.0±3.0 kJ/mol
    Flash Point: 401.7±32.9 °C
    Index of Refraction: 1.693
    Molar Refractivity: 142.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12580.73
    ACD/KOC (pH 5.5): 29932.46
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12582.25
    ACD/KOC (pH 7.4): 29936.07
    Polar Surface Area: 81 Å2
    Polarizability: 56.6±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 372.4±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) =  5.85
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  661.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  287.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.21E-015  (Modified Grain method)
        Subcooled liquid VP: 1.82E-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):  0.009703
           log Kow used: 5.85 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00046713 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.09E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.440E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.85  (KowWin est)
      Log Kaw used:  -15.682  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.532
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1676
       Biowin2 (Non-Linear Model)     :   0.0046
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4708  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7914  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.8251
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.0877
     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):  2.43E-010 Pa (1.82E-012 mm Hg)
      Log Koa (Koawin est  ): 21.532
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.24E+004 
           Octanol/air (Koa) model:  8.36E+008 
       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 = 277.3116 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.771 Min
       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    :  5.629E+006
          Log Koc:  6.750 
     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 = 3.801 (BCF = 6328)
           log Kow used: 5.85 (estimated)
     Volatilization from Water:
        Henry LC:  5.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.522E+014  hours   (1.051E+013 days)
        Half-Life from Model Lake : 2.751E+015  hours   (1.146E+014 days)
     Removal In Wastewater Treatment:
        Total removal:              91.39  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.63  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       5.7e-006        0.926        1000       
       Water     1.39            4.32e+003    1000       
       Soil      63.2            8.64e+003    1000       
       Sediment  35.4            3.89e+004    0          
         Persistence Time: 1.25e+004 hr

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