ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)-N-(4-methyl-2-nitrophenyl)-4-quinolinecarboxamide | C25H21N3O3

2-(3,4-Dimethylphenyl)-N-(4-methyl-2-nitrophenyl)-4-quinolinecarboxamide

  • Molecular FormulaC25H21N3O3
  • Average mass411.453 Da
  • Monoisotopic mass411.158295 Da
  • ChemSpider ID2205655

More details:

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

2-(3,4-Dimethylphenyl)-N-(4-methyl-2-nitrophenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3,4-Diméthylphényl)-N-(4-méthyl-2-nitrophényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-N-(4-methyl-2-nitrophenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(3,4-dimethylphenyl)-N-(4-methyl-2-nitrophenyl)- [ACD/Index Name]
[2-(3,4-dimethylphenyl)(4-quinolyl)]-N-(4-methyl-2-nitrophenyl)carboxamide
2-(3,4-dimethylphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
2-(3,4-dimethylphenyl)-N-{2-nitro-4-methylphenyl}-4-quinolinecarboxamide
2-(3,4-Dimethyl-phenyl)-quinoline-4-carboxylic acid (4-methyl-2-nitro-phenyl)-amide
545427-75-6 [RN]
AC1MG900
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925187 [DBID]
ZINC04652304 [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: 557.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.1±30.1 °C
    Index of Refraction: 1.686
    Molar Refractivity: 122.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14235.19
    ACD/KOC (pH 5.5): 32657.31
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14281.84
    ACD/KOC (pH 7.4): 32764.34
    Polar Surface Area: 88 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 321.6±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-015  (Modified Grain method)
    Subcooled liquid VP: 5.3E-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):  0.005086
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.676E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -13.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6208
   Biowin2 (Non-Linear Model)     :   0.2849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8415  (months      )
   Biowin4 (Primary Survey Model) :   3.1456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3581
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1109
 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):  7.07E-010 Pa (5.3E-012 mm Hg)
  Log Koa (Koawin est  ): 19.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+003 
       Octanol/air (Koa) model:  7.33E+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 =  21.1610 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.065 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    :  7.938E+005
      Log Koc:  5.900 

 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 = 4.095 (BCF = 1.246e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.544E+011  hours   (3.56E+010 days)
    Half-Life from Model Lake : 9.321E+012  hours   (3.884E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.00112         12.1         1000       
   Water     1.94            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  50.9            1.3e+004     0          
     Persistence Time: 5.54e+003 hr

    Click to predict properties on the Chemicalize site


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