ChemSpider 2D Image | 5-nitro-N-(6-methoxy-8-quinolinyl)-2-(1-piperidinyl)benzamide | C22H22N4O4


  • Molecular FormulaC22H22N4O4
  • Average mass406.435 Da
  • Monoisotopic mass406.164093 Da
  • ChemSpider ID2146590

More details:

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

Benzamide, N-(6-methoxy-8-quinolinyl)-5-nitro-2-(1-piperidinyl)- [ACD/Index Name]
N-(6-Methoxy-8-chinolinyl)-5-nitro-2-(1-piperidinyl)benzamid [German] [ACD/IUPAC Name]
N-(6-Méthoxy-8-quinoléinyl)-5-nitro-2-(1-pipéridinyl)benzamide [French] [ACD/IUPAC Name]
N-(6-Methoxy-8-quinolinyl)-5-nitro-2-(1-piperidinyl)benzamide [ACD/IUPAC Name]
332064-97-8 [RN]

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

A1900/0079802 [DBID]
BAS 00897436 [DBID]
BIM-0005230.P001 [DBID]
CBMicro_005132 [DBID]
ChemDiv1_020700 [DBID]
ChemDivAM_000827 [DBID]
ZINC04117331 [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: 575.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.6±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 850.10
    ACD/KOC (pH 5.5): 4349.91
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 849.96
    ACD/KOC (pH 7.4): 4349.17
    Polar Surface Area: 100 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 303.8±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) =  6.01
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  614.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  265.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.1E-014  (Modified Grain method)
        Subcooled liquid VP: 3.12E-011 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):  0.008452
           log Kow used: 6.01 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.33795 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.98E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.492E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.01  (KowWin est)
      Log Kaw used:  -16.612  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.622
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3858
       Biowin2 (Non-Linear Model)     :   0.0721
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7643  (months      )
       Biowin4 (Primary Survey Model) :   3.1475  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2828
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2858
     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):  4.16E-009 Pa (3.12E-011 mm Hg)
      Log Koa (Koawin est  ): 22.622
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  721 
           Octanol/air (Koa) model:  1.03E+010 
       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 = 108.5264 E-12 cm3/molecule-sec
          Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.183 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    :  7.353E+004
          Log Koc:  4.866 
     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 = 3.925 (BCF = 8407)
           log Kow used: 6.01 (estimated)
     Volatilization from Water:
        Henry LC:  5.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.974E+015  hours   (8.224E+013 days)
        Half-Life from Model Lake : 2.153E+016  hours   (8.972E+014 days)
     Removal In Wastewater Treatment:
        Total removal:              92.20  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.43  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       8.16e-008       2.37         1000       
       Water     2.37            1.44e+003    1000       
       Soil      50.2            2.88e+003    1000       
       Sediment  47.5            1.3e+004     0          
         Persistence Time: 5.24e+003 hr

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