ChemSpider 2D Image | 2-(4-Methoxyphenyl)-6-methyl-N-[4-(4-morpholinylcarbonyl)phenyl]-4-quinolinecarboxamide | C29H27N3O4

2-(4-Methoxyphenyl)-6-methyl-N-[4-(4-morpholinylcarbonyl)phenyl]-4-quinolinecarboxamide

  • Molecular FormulaC29H27N3O4
  • Average mass481.542 Da
  • Monoisotopic mass481.200165 Da
  • ChemSpider ID1025883

More details:

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

2-(4-Methoxyphenyl)-6-methyl-N-[4-(4-morpholinylcarbonyl)phenyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-6-méthyl-N-[4-(4-morpholinylcarbonyl)phényl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-6-methyl-N-[4-(4-morpholinylcarbonyl)phenyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-methoxyphenyl)-6-methyl-N-[4-(morpholine-4-carbonyl)phenyl]quinoline-4-carboxamide
4-Quinolinecarboxamide, 2-(4-methoxyphenyl)-6-methyl-N-[4-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
2-(4-methoxyphenyl)-6-methyl-N-[4-(morpholin-4-ylcarbonyl)phenyl]quinoline-4-carboxamide
2-(4-Methoxy-phenyl)-6-methyl-quinoline-4-carboxylic acid [4-(morpholine-4-carbonyl)-phenyl]-amide
524045-68-9 [RN]
AC1LOD81
AGN-PC-0K25XG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42308570 [DBID]
ZINC00993187 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 661.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 353.6±31.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 139.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 367.97
    ACD/KOC (pH 5.5): 2386.84
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 369.10
    ACD/KOC (pH 7.4): 2394.13
    Polar Surface Area: 81 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 377.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-017  (Modified Grain method)
    Subcooled liquid VP: 3.73E-014 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):  0.8069
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3307 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -18.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.7210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8849  (months      )
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0511
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4555
 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):  4.97E-012 Pa (3.73E-014 mm Hg)
  Log Koa (Koawin est  ): 21.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+005 
       Octanol/air (Koa) model:  1.39E+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 =  97.7983 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 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    :  4.001E+004
      Log Koc:  4.602 

 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 = 2.065 (BCF = 116)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.648E+016  hours   (3.187E+015 days)
    Half-Life from Model Lake : 8.343E+017  hours   (3.476E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       4.87e-006       2.63         1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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