ChemSpider 2D Image | 2-NONYLQUINOLIN-4-OL | C18H25NO

2-NONYLQUINOLIN-4-OL

  • Molecular FormulaC18H25NO
  • Average mass271.397 Da
  • Monoisotopic mass271.193604 Da
  • ChemSpider ID8032430

More details:






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

2503-81-3 [RN]
2-Nonyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Nonyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Nonyl-4(1H)-quinolinone [ACD/IUPAC Name]
2-nonyl-4(1h)-quinolone
2-nonylquinolin-4(1H)-one
2-NONYLQUINOLIN-4-OL
4(1H)-Quinolinone, 2-nonyl- [ACD/Index Name]
4-hydroxy-2-nonylquinoline
55396-45-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 390.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 124.9±28.0 °C
    Index of Refraction: 1.522
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.34
    ACD/LogD (pH 5.5): 6.93
    ACD/BCF (pH 5.5): 108398.48
    ACD/KOC (pH 5.5): 139821.39
    ACD/LogD (pH 7.4): 6.93
    ACD/BCF (pH 7.4): 108463.25
    ACD/KOC (pH 7.4): 139904.92
    Polar Surface Area: 29 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 273.2±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) =  5.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  395.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  146.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.16E-007  (Modified Grain method)
        Subcooled liquid VP: 1.06E-005 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):  0.2121
           log Kow used: 5.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.19235 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.21E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.037E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.77  (KowWin est)
      Log Kaw used:  -5.764  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.534
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4998
       Biowin2 (Non-Linear Model)     :   0.2040
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7403  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5946  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2996
       Biowin6 (MITI Non-Linear Model):   0.1496
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4782
     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):  0.00141 Pa (1.06E-005 mm Hg)
      Log Koa (Koawin est  ): 11.534
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00212 
           Octanol/air (Koa) model:  0.0839 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0712 
           Mackay model           :  0.145 
           Octanol/air (Koa) model:  0.87 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  68.0788 E-12 cm3/molecule-sec
          Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.885 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4899
          Log Koc:  3.690 
    
     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 = 1.903 (BCF = 79.91)
           log Kow used: 5.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.291E+004  hours   (954.7 days)
        Half-Life from Model Lake : 2.501E+005  hours   (1.042E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.87  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.11  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       0.0499          3.26         1000       
       Water     5               900          1000       
       Soil      43.2            1.8e+003     1000       
       Sediment  51.8            8.1e+003     0          
         Persistence Time: 2.38e+003 hr
    
    
    
    
                        

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