ChemSpider 2D Image | 6-Methyl-3-(4-morpholinylmethyl)-4-phenyl-2(1H)-quinolinone | C21H22N2O2

6-Methyl-3-(4-morpholinylmethyl)-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID704512

More details:






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

2(1H)-Quinolinone, 6-methyl-3-(4-morpholinylmethyl)-4-phenyl- [ACD/Index Name]
6-Methyl-3-(4-morpholinylmethyl)-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Méthyl-3-(4-morpholinylméthyl)-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Methyl-3-(4-morpholinylmethyl)-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
6-Methyl-3-(morpholin-4-ylmethyl)-4-phenylquinolin-2(1H)-one
380580-87-0 [RN]
6-methyl-3-(morpholin-4-ylmethyl)-4-phenyl-1H-quinolin-2-one
6-methyl-3-(morpholin-4-ylmethyl)-4-phenylquinolin-2-ol
6-methyl-3-(morpholinomethyl)-4-phenylquinolin-2(1H)-one
6-Methyl-3-morpholin-4-ylmethyl-4-phenyl-quinolin-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_003510 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.8±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 114.22
    ACD/KOC (pH 5.5): 794.73
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 282.90
    ACD/KOC (pH 7.4): 1968.39
    Polar Surface Area: 42 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 280.7±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) =  2.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  522.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.78E-011  (Modified Grain method)
        Subcooled liquid VP: 7.58E-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):  102.5
           log Kow used: 2.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  728.52 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.74E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.481E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.20  (KowWin est)
      Log Kaw used:  -14.148  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.348
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4286
       Biowin2 (Non-Linear Model)     :   0.0891
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0896  (months      )
       Biowin4 (Primary Survey Model) :   3.2093  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0040
       Biowin6 (MITI Non-Linear Model):   0.0105
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.4350
     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):  1.01E-006 Pa (7.58E-009 mm Hg)
      Log Koa (Koawin est  ): 16.348
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.97 
           Octanol/air (Koa) model:  5.47E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.991 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 239.1376 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.537 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
          Half-Life =     0.007 Days (at 7E11 mol/cm3)
          Half-Life =     10.075 Min
       Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7872
          Log Koc:  3.896 
    
     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 = 0.990 (BCF = 9.781)
           log Kow used: 2.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.153E+012  hours   (2.564E+011 days)
        Half-Life from Model Lake : 6.713E+013  hours   (2.797E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.48  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.38  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       1.96e-007       0.145        1000       
       Water     19.2            1.44e+003    1000       
       Soil      80.7            2.88e+003    1000       
       Sediment  0.099           1.3e+004     0          
         Persistence Time: 2.09e+003 hr
    
    
    
    
                        

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