ChemSpider 2D Image | 1-Azepanyl[2-(4-propoxyphenyl)-4-quinolinyl]methanone | C25H28N2O2


  • Molecular FormulaC25H28N2O2
  • Average mass388.502 Da
  • Monoisotopic mass388.215088 Da
  • ChemSpider ID1381726

More details:

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

1-Azepanyl[2-(4-propoxyphenyl)-4-chinolinyl]methanon [German] [ACD/IUPAC Name]
1-Azépanyl[2-(4-propoxyphényl)-4-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
1-Azepanyl[2-(4-propoxyphenyl)-4-quinolinyl]methanone [ACD/IUPAC Name]
Methanone, (hexahydro-1H-azepin-1-yl)[2-(4-propoxyphenyl)-4-quinolinyl]- [ACD/Index Name]
351001-12-2 [RN]
azaperhydroepinyl 2-(4-propoxyphenyl)(4-quinolyl) ketone

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

AK-968/15360070 [DBID]
BIM-0017892.P001 [DBID]
CBMicro_017826 [DBID]
EU-0039808 [DBID]
ZINC02088309 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 590.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.2±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 117.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2238.90
    ACD/KOC (pH 5.5): 8625.29
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2307.59
    ACD/KOC (pH 7.4): 8889.89
    Polar Surface Area: 42 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 341.9±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) =  5.56
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  553.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  237.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.04E-012  (Modified Grain method)
        Subcooled liquid VP: 1.19E-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):  0.06475
           log Kow used: 5.56 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.30832 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.50E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.769E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.56  (KowWin est)
      Log Kaw used:  -12.212  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.772
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9046
       Biowin2 (Non-Linear Model)     :   0.9192
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2283  (months      )
       Biowin4 (Primary Survey Model) :   3.5698  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1697
       Biowin6 (MITI Non-Linear Model):   0.0430
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1603
     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):  1.59E-007 Pa (1.19E-009 mm Hg)
      Log Koa (Koawin est  ): 17.772
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  18.9 
           Octanol/air (Koa) model:  1.45E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  63.8895 E-12 cm3/molecule-sec
          Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.009 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.298E+006
          Log Koc:  6.113 
     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 = 3.579 (BCF = 3793)
           log Kow used: 5.56 (estimated)
     Volatilization from Water:
        Henry LC:  1.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.693E+010  hours   (3.206E+009 days)
        Half-Life from Model Lake : 8.393E+011  hours   (3.497E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              88.99  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.24  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       5.47e-005       4.02         1000       
       Water     3.81            1.44e+003    1000       
       Soil      59.6            2.88e+003    1000       
       Sediment  36.5            1.3e+004     0          
         Persistence Time: 4.41e+003 hr

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