ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-2-(2-isopropoxyphenyl)-4-quinolinecarboxamide | C27H26N2O4

N-(2,4-Dimethoxyphenyl)-2-(2-isopropoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC27H26N2O4
  • Average mass442.506 Da
  • Monoisotopic mass442.189270 Da
  • ChemSpider ID862876

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

4-Quinolinecarboxamide, N-(2,4-dimethoxyphenyl)-2-[2-(1-methylethoxy)phenyl]- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-2-(2-isopropoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-2-(2-isopropoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-2-(2-isopropoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-2-(2-isopropoxyphenyl)quinoline-4-carboxamide
2-(2-Isopropoxy-phenyl)-quinoline-4-carboxylic acid (2,4-dimethoxy-phenyl)-amide
444905-91-3 [RN]
AC1LKTC6
AGN-PC-0JZ56S
AKOS003279866
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15361571 [DBID]
ZINC00651848 [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: 551.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.6±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 130.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2918.41
    ACD/KOC (pH 5.5): 10498.94
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2935.02
    ACD/KOC (pH 7.4): 10558.67
    Polar Surface Area: 70 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 366.3±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  0.06002
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -15.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1428
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9927  (months      )
   Biowin4 (Primary Survey Model) :   3.6461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1576
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8270
 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):  8.64E-010 Pa (6.48E-012 mm Hg)
  Log Koa (Koawin est  ): 20.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+003 
       Octanol/air (Koa) model:  2.18E+008 
   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 = 161.2630 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 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    :  7.325E+005
      Log Koc:  5.865 

 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 = 3.305 (BCF = 2019)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.818E+014  hours   (1.174E+013 days)
    Half-Life from Model Lake : 3.075E+015  hours   (1.281E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       4.29e-006       1.59         1000       
   Water     5.33            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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