ChemSpider 2D Image | 6-Methoxy-N-(4-methoxyphenyl)-2,2,4-trimethyl-1(2H)-quinolinecarboxamide | C21H24N2O3

6-Methoxy-N-(4-methoxyphenyl)-2,2,4-trimethyl-1(2H)-quinolinecarboxamide

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID1177230

More details:






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

1(2H)-Quinolinecarboxamide, 6-methoxy-N-(4-methoxyphenyl)-2,2,4-trimethyl- [ACD/Index Name]
6-Methoxy-N-(4-methoxyphenyl)-2,2,4-trimethyl-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Méthoxy-N-(4-méthoxyphényl)-2,2,4-triméthyl-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Methoxy-N-(4-methoxyphenyl)-2,2,4-trimethyl-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
6-methoxy-N-(4-methoxyphenyl)-2,2,4-trimethylquinoline-1(2H)-carboxamide
488131-32-4 [RN]
6-Methoxy-2,2,4-trimethyl-2H-quinoline-1-carboxylic acid (4-methoxy-phenyl)-amide
6-methoxy-N-(4-methoxyphenyl)-2,2,4-trimethylquinoline-1-carboxamide
cid_1419640
MFCD03289854
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000555531 [DBID]
SMR000147248 [DBID]
UNM000000667701 [DBID]
ZINC01306003 [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: 551.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.1±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 627.99
    ACD/KOC (pH 5.5): 3502.33
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 622.40
    ACD/KOC (pH 7.4): 3471.15
    Polar Surface Area: 51 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 303.6±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) =  5.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  490.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.36E-010  (Modified Grain method)
        Subcooled liquid VP: 4.71E-008 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):  0.2713
           log Kow used: 5.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.01169 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.87E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.162E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.09  (KowWin est)
      Log Kaw used:  -9.620  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.710
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6596
       Biowin2 (Non-Linear Model)     :   0.6851
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0920  (months      )
       Biowin4 (Primary Survey Model) :   3.3401  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1875
       Biowin6 (MITI Non-Linear Model):   0.0256
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2815
     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):  6.28E-006 Pa (4.71E-008 mm Hg)
      Log Koa (Koawin est  ): 14.710
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.478 
           Octanol/air (Koa) model:  126 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.945 
           Mackay model           :  0.975 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 136.5052 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.940 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.206E+004
          Log Koc:  4.081 
    
     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 = 3.217 (BCF = 1647)
           log Kow used: 5.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.872E+008  hours   (7.802E+006 days)
        Half-Life from Model Lake : 2.043E+009  hours   (8.511E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              80.36  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    79.67  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       0.000577        0.973        1000       
       Water     5.87            1.44e+003    1000       
       Soil      72.4            2.88e+003    1000       
       Sediment  21.8            1.3e+004     0          
         Persistence Time: 3.56e+003 hr
    
    
    
    
                        

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