ChemSpider 2D Image | N-(2-hydroxyphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide | C23H18N2O3

N-(2-hydroxyphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide

  • Molecular FormulaC23H18N2O3
  • Average mass370.401 Da
  • Monoisotopic mass370.131744 Da
  • ChemSpider ID892087

More details:

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

4-Quinolinecarboxamide, N-(2-hydroxyphenyl)-2-(4-methoxyphenyl)- [ACD/Index Name]
N-(2-Hydroxyphenyl)-2-(4-methoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyphényl)-2-(4-méthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2-hydroxyphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
2-(4-Methoxy-phenyl)-quinoline-4-carboxylic acid (2-hydroxy-phenyl)-amide
374105-02-9 [RN]
AC1LK6WM
AGN-PC-0JZOYO
CHEMBL1729072
MLS001179195
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/13197854 [DBID]
ZINC00709083 [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: 525.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 271.3±30.1 °C
    Index of Refraction: 1.703
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 676.64
    ACD/KOC (pH 5.5): 3691.89
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 662.02
    ACD/KOC (pH 7.4): 3612.15
    Polar Surface Area: 71 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 283.4±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-015  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.6501
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.813E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -17.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0291
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3247  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1035
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7932
 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):  3.64E-010 Pa (2.73E-012 mm Hg)
  Log Koa (Koawin est  ): 22.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+003 
       Octanol/air (Koa) model:  2.63E+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 =  41.7766 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.83E+005
      Log Koc:  5.262 

 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 = 2.776 (BCF = 596.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+016  hours   (6.362E+014 days)
    Half-Life from Model Lake : 1.666E+017  hours   (6.94E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       3.02e-007       6.14         1000       
   Water     9.98            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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