ChemSpider 2D Image | 6-Methyl-N-(2-nitrophenyl)-2-(3-pyridinyl)-4-quinolinecarboxamide | C22H16N4O3

6-Methyl-N-(2-nitrophenyl)-2-(3-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC22H16N4O3
  • Average mass384.387 Da
  • Monoisotopic mass384.122253 Da
  • ChemSpider ID2238215

More details:

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

4-Quinolinecarboxamide, 6-methyl-N-(2-nitrophenyl)-2-(3-pyridinyl)- [ACD/Index Name]
6-Methyl-N-(2-nitrophenyl)-2-(3-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Méthyl-N-(2-nitrophényl)-2-(3-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Methyl-N-(2-nitrophenyl)-2-(3-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
6-Methyl-2-pyridin-3-yl-quinoline-4-carboxylic acid (2-nitro-phenyl)-amide
6-methyl-N-(2-nitrophenyl)-2-(pyridin-3-yl)quinoline-4-carboxamide
6-methyl-N-(2-nitrophenyl)-2-pyridin-3-ylquinoline-4-carboxamide
713119-79-0 [RN]
MFCD05999736

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

ZINC05048618 [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: 556.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.2±30.1 °C
    Index of Refraction: 1.714
    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: 3.93
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 415.35
    ACD/KOC (pH 5.5): 2603.85
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 414.96
    ACD/KOC (pH 7.4): 2601.41
    Polar Surface Area: 101 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 282.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-014  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.6662
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.308E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -16.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3698
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8369  (months      )
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3858
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8217
 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):  2.08E-009 Pa (1.56E-011 mm Hg)
  Log Koa (Koawin est  ): 20.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+003 
       Octanol/air (Koa) model:  3.51E+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 =  16.6607 E-12 cm3/molecule-sec
      Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.704 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    :  2.964E+005
      Log Koc:  5.472 

 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 = 2.337 (BCF = 217.5)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.704E+014  hours   (3.21E+013 days)
    Half-Life from Model Lake : 8.404E+015  hours   (3.502E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       7.56e-007       15.4         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement