ChemSpider 2D Image | 2-[(4-Methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)benzamide | C21H19N3O3

2-[(4-Methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)benzamide

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID1507070

More details:

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

2-[(4-Methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)benzamide [ACD/IUPAC Name]
2-[(4-Méthoxybenzoyl)amino]-N-(6-méthyl-2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
2-[(4-Methoxybenzoyl)amino]-N-(6-methylpyridin-2-yl)benzamide
Benzamide, 2-[(4-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)- [ACD/Index Name]
{2-[(4-methoxyphenyl)carbonylamino]phenyl}-N-(6-methyl(2-pyridyl))carboxamide
2-(4-METHOXYBENZAMIDO)-N-(6-METHYLPYRIDIN-2-YL)BENZAMIDE
2-{[(4-methoxyphenyl)carbonyl]amino}-N-(6-methylpyridin-2-yl)benzamide
333437-44-8 [RN]

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

BAS 01816848 [DBID]
ZINC02369884 [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: 433.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.9±28.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.50
    ACD/KOC (pH 5.5): 1615.08
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.87
    ACD/KOC (pH 7.4): 1625.38
    Polar Surface Area: 80 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 280.7±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-014  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  1.067
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.975E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -14.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0278
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9450  (months      )
   Biowin4 (Primary Survey Model) :   3.7270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1842
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9817
 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):  5.03E-009 Pa (3.77E-011 mm Hg)
  Log Koa (Koawin est  ): 19.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  597 
       Octanol/air (Koa) model:  3.42E+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 =  38.0382 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.374 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    :  5611
      Log Koc:  3.749 

 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 = 2.632 (BCF = 428.1)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.968E+013  hours   (1.237E+012 days)
    Half-Life from Model Lake : 3.238E+014  hours   (1.349E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       7.31e-006       6.75         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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