ChemSpider 2D Image | N-{4-[(1E)-N-{[2-(2-Ethoxyphenyl)-4-quinolinyl]carbonyl}ethanehydrazonoyl]phenyl}propanamide | C29H28N4O3


  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID7942265
  • Double-bond stereo - Double-bond stereo

More details:

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

4-Quinolinecarboxylic acid, 2-(2-ethoxyphenyl)-, 2-[(1E)-1-[4-[(1-oxopropyl)amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
N-{4-[(1E)-N-{[2-(2-Ethoxyphenyl)-4-chinolinyl]carbonyl}ethanehydrazonoyl]phenyl}propanamid [German] [ACD/IUPAC Name]
N-{4-[(1E)-N-{[2-(2-Éthoxyphényl)-4-quinoléinyl]carbonyl}ethanehydrazonoyl]phényl}propanamide [French] [ACD/IUPAC Name]
N-{4-[(1E)-N-{[2-(2-Ethoxyphenyl)-4-quinolinyl]carbonyl}ethanehydrazonoyl]phenyl}propanamide [ACD/IUPAC Name]
444923-57-3 [RN]

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

AK-968/15603173 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.617
    Molar Refractivity: 140.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2221.34
    ACD/KOC (pH 5.5): 8634.19
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2236.46
    ACD/KOC (pH 7.4): 8692.96
    Polar Surface Area: 93 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 402.1±7.0 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) =  6.02
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  756.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  332.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.68E-018  (Modified Grain method)
        Subcooled liquid VP: 5.1E-015 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):  0.006851
           log Kow used: 6.02 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.044924 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.18E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.551E-016 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.02  (KowWin est)
      Log Kaw used:  -16.317  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.337
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8608
       Biowin2 (Non-Linear Model)     :   0.7548
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0248  (months      )
       Biowin4 (Primary Survey Model) :   3.4369  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1888
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9811
     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):  6.8E-013 Pa (5.1E-015 mm Hg)
      Log Koa (Koawin est  ): 22.337
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.41E+006 
           Octanol/air (Koa) model:  5.33E+009 
       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 =  51.3402 E-12 cm3/molecule-sec
          Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.500 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    :  3.121E+006
          Log Koc:  6.494 
     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 = 3.938 (BCF = 8661)
           log Kow used: 6.02 (estimated)
     Volatilization from Water:
        Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.088E+015  hours   (4.532E+013 days)
        Half-Life from Model Lake : 1.187E+016  hours   (4.944E+014 days)
     Removal In Wastewater Treatment:
        Total removal:              92.24  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.47  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       0.00145         5            1000       
       Water     2.36            1.44e+003    1000       
       Soil      49.7            2.88e+003    1000       
       Sediment  47.9            1.3e+004     0          
         Persistence Time: 5.21e+003 hr

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