ChemSpider 2D Image | 2-(3-Methoxyphenyl)-N-(2-nitrophenyl)-4-quinolinecarboxamide | C23H17N3O4

2-(3-Methoxyphenyl)-N-(2-nitrophenyl)-4-quinolinecarboxamide

  • Molecular FormulaC23H17N3O4
  • Average mass399.399 Da
  • Monoisotopic mass399.121918 Da
  • ChemSpider ID2138157

More details:

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

2-(3-Methoxyphenyl)-N-(2-nitrophenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3-Méthoxyphényl)-N-(2-nitrophényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-N-(2-nitrophenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(3-methoxyphenyl)-N-(2-nitrophenyl)- [ACD/Index Name]
[2-(3-methoxyphenyl)(4-quinolyl)]-N-(2-nitrophenyl)carboxamide
2-(3-methoxyphenyl)-N-(2-nitrophenyl)quinoline-4-carboxamide
2-(3-Methoxy-phenyl)-quinoline-4-carboxylic acid (2-nitro-phenyl)-amide
420092-65-5 [RN]
AC1MEXRS
AGN-PC-0KM7KI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11844154 [DBID]
ZINC04611710 [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: 549.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.2±30.1 °C
    Index of Refraction: 1.699
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1749.30
    ACD/KOC (pH 5.5): 7276.47
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1759.41
    ACD/KOC (pH 7.4): 7318.49
    Polar Surface Area: 97 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 296.8±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.1301
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.513E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -14.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5944
   Biowin2 (Non-Linear Model)     :   0.4423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0346  (months      )
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2346
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0880
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 19.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  4.59E+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 =  47.7496 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.688 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    :  1.303E+005
      Log Koc:  5.115 

 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 = 2.893 (BCF = 782.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+013  hours   (7.966E+011 days)
    Half-Life from Model Lake : 2.086E+014  hours   (8.691E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       4.31e-005       5.38         1000       
   Water     7.26            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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