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Search term: MF = 'C_{24}H_{21}N_{3}O_{3}'
ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-(5-methyl-2-pyridinyl)-4-quinolinecarboxamide | C24H21N3O3

2-(3,4-Dimethoxyphenyl)-N-(5-methyl-2-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC24H21N3O3
  • Average mass399.442 Da
  • Monoisotopic mass399.158295 Da
  • ChemSpider ID1026730

More details:

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

2-(3,4-Dimethoxyphenyl)-N-(5-methyl-2-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-(5-méthyl-2-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-(5-methyl-2-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(3,4-dimethoxyphenyl)-N-(5-methyl-2-pyridinyl)- [ACD/Index Name]
[2-(3,4-dimethoxyphenyl)(4-quinolyl)]-N-(5-methyl(2-pyridyl))carboxamide
2-(3,4-dimethoxyphenyl)-N-(5-methylpyridin-2-yl)quinoline-4-carboxamide
2-(3,4-Dimethoxy-phenyl)-quinoline-4-carboxylic acid (5-methyl-pyridin-2-yl)-amide
353783-93-4 [RN]
AC1LOFBV
AGN-PC-0K26EH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11841129 [DBID]
ZINC00994611 [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: 542.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.6±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 277.12
    ACD/KOC (pH 5.5): 1945.83
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 279.07
    ACD/KOC (pH 7.4): 1959.51
    Polar Surface Area: 73 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 318.4±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-014  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.8344
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.553E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -17.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9314
   Biowin2 (Non-Linear Model)     :   0.9696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8570  (months      )
   Biowin4 (Primary Survey Model) :   3.5438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1400
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3153
 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):  3.45E-009 Pa (2.59E-011 mm Hg)
  Log Koa (Koawin est  ): 21.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  869 
       Octanol/air (Koa) model:  1.5E+009 
   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 =  45.0087 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.852 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    :  1.302E+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 = 2.517 (BCF = 329)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.931E+016  hours   (8.046E+014 days)
    Half-Life from Model Lake : 2.106E+017  hours   (8.777E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       1.78e-008       5.7          1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.82            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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