ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-2-phenyl-4-quinolinecarboxamide | C24H20N2O3

N-(2,5-Dimethoxyphenyl)-2-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC24H20N2O3
  • Average mass384.427 Da
  • Monoisotopic mass384.147400 Da
  • ChemSpider ID1027548

More details:

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

4-Quinolinecarboxamide, N-(2,5-dimethoxyphenyl)-2-phenyl- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(2,5-dimethoxyphenyl)-2-phenylquinoline-4-carboxamide
2-Phenyl-quinoline-4-carboxylic acid (2,5-dimethoxy-phenyl)-amide
346726-49-6 [RN]
MFCD01647616
N-(2,5-dimethoxyphenyl)(2-phenyl(4-quinolyl))carboxamide

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

ChemDiv1_008808 [DBID]
ZINC00995887 [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: 531.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.1±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 114.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2048.49
    ACD/KOC (pH 5.5): 8161.27
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2050.11
    ACD/KOC (pH 7.4): 8167.72
    Polar Surface Area: 60 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 308.9±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-013  (Modified Grain method)
    Subcooled liquid VP: 7.22E-011 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):  0.9664
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -14.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1666
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2012  (months      )
   Biowin4 (Primary Survey Model) :   3.6576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1932
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5573
 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):  9.63E-009 Pa (7.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  312 
       Octanol/air (Koa) model:  2.32E+006 
   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 = 131.5084 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 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    :  8.041E+004
      Log Koc:  4.905 

 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 = 2.543 (BCF = 349.3)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.74E+013  hours   (1.142E+012 days)
    Half-Life from Model Lake : 2.989E+014  hours   (1.245E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       4.2e-006        1.95         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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