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Search term: MF = 'C_{28}H_{20}N_{2}O_{2}'
ChemSpider 2D Image | N-(2-Phenoxyphenyl)-2-phenyl-4-quinolinecarboxamide | C28H20N2O2

N-(2-Phenoxyphenyl)-2-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC28H20N2O2
  • Average mass416.471 Da
  • Monoisotopic mass416.152466 Da
  • ChemSpider ID2546944

More details:

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

4-Quinolinecarboxamide, N-(2-phenoxyphenyl)-2-phenyl- [ACD/Index Name]
N-(2-Phenoxyphenyl)-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2-Phénoxyphényl)-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Phenoxyphenyl)-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
392251-28-4 [RN]
N-(2-phenoxyphenyl)-2-phenylquinoline-4-carboxamide

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

ZINC04076634 [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: 544.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.8±30.1 °C
    Index of Refraction: 1.698
    Molar Refractivity: 127.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.51
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 18064.86
    ACD/KOC (pH 5.5): 38767.99
    ACD/LogD (pH 7.4): 5.90
    ACD/BCF (pH 7.4): 18082.62
    ACD/KOC (pH 7.4): 38806.11
    Polar Surface Area: 51 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 331.5±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-015  (Modified Grain method)
    Subcooled liquid VP: 3.74E-012 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):  0.07687
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -13.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1475
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2105  (months      )
   Biowin4 (Primary Survey Model) :   3.5392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0489
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9306
 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):  4.99E-010 Pa (3.74E-012 mm Hg)
  Log Koa (Koawin est  ): 19.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E+003 
       Octanol/air (Koa) model:  4.27E+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 =  28.7347 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.467 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    :  2.464E+006
      Log Koc:  6.392 

 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 = 3.355 (BCF = 2267)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.56E+012  hours   (1.9E+011 days)
    Half-Life from Model Lake : 4.975E+013  hours   (2.073E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000441        8.93         1000       
   Water     5.04            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

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