ChemSpider 2D Image | N-(4-Fluoro-2-nitrophenyl)-6-methyl-2-(2-pyridinyl)-4-quinolinecarboxamide | C22H15FN4O3

N-(4-Fluoro-2-nitrophenyl)-6-methyl-2-(2-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC22H15FN4O3
  • Average mass402.378 Da
  • Monoisotopic mass402.112823 Da
  • ChemSpider ID2238142

More details:

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

4-Quinolinecarboxamide, N-(4-fluoro-2-nitrophenyl)-6-methyl-2-(2-pyridinyl)- [ACD/Index Name]
N-(4-Fluor-2-nitrophenyl)-6-methyl-2-(2-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(4-Fluoro-2-nitrophényl)-6-méthyl-2-(2-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Fluoro-2-nitrophenyl)-6-methyl-2-(2-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
MFCD05999612
N-(4-fluoro-2-nitrophenyl)-6-methyl-2-(pyridin-2-yl)quinoline-4-carboxamide

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

ZINC05048534 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 547.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.8±30.1 °C
Index of Refraction: 1.701
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 661.27
ACD/KOC (pH 5.5): 3633.54
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 646.86
ACD/KOC (pH 7.4): 3554.40
Polar Surface Area: 101 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 286.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-014  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  0.3478
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.633E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -16.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4488
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3902  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4302
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7263
 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):  2.44E-009 Pa (1.83E-011 mm Hg)
  Log Koa (Koawin est  ): 20.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+003 
       Octanol/air (Koa) model:  4.88E+007 
   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 =  15.6326 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.211 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    :  4.801E+005
      Log Koc:  5.681 

 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 = 2.492 (BCF = 310.3)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.75E+014  hours   (2.812E+013 days)
    Half-Life from Model Lake : 7.363E+015  hours   (3.068E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       2.64e-007       16.4         1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.48            3.89e+004    0          
     Persistence Time: 8.24e+003 hr

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