ChemSpider 2D Image | N-(2-Methoxyphenyl)-2-phenyl-4-quinolinecarboxamide | C23H18N2O2

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

  • Molecular FormulaC23H18N2O2
  • Average mass354.401 Da
  • Monoisotopic mass354.136841 Da
  • ChemSpider ID1026139

More details:

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

4-Quinolinecarboxamide, N-(2-methoxyphenyl)-2-phenyl- [ACD/Index Name]
N-(2-Methoxyphenyl)-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
2-Phenyl-quinoline-4-carboxylic acid (2-methoxy-phenyl)-amide
349414-92-2 [RN]
AC1LODU7
AGN-PC-0K261H
DNSJEGQBOZPUHC-UHFFFAOYSA-N
HMS597C03
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/10370022 [DBID]
ChemDiv1_003567 [DBID]
EU-0004981 [DBID]
ZINC00993504 [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: 499.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.1±28.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2313.37
    ACD/KOC (pH 5.5): 8902.71
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2316.70
    ACD/KOC (pH 7.4): 8915.52
    Polar Surface Area: 51 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 284.9±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.98E-010 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):  1.728
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.996E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -13.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0490
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0951
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7512
 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):  3.97E-008 Pa (2.98E-010 mm Hg)
  Log Koa (Koawin est  ): 17.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.5 
       Octanol/air (Koa) model:  1.14E+005 
   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 =  23.4766 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.467 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    :  1.13E+005
      Log Koc:  5.053 

 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 = 2.481 (BCF = 302.6)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.555E+012  hours   (6.478E+010 days)
    Half-Life from Model Lake : 1.696E+013  hours   (7.066E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.54e-005       10.9         1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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