ChemSpider 2D Image | N-(4-Isonicotinoylphenyl)-2,6-dimethoxybenzamide | C21H18N2O4

N-(4-Isonicotinoylphenyl)-2,6-dimethoxybenzamide

  • Molecular FormulaC21H18N2O4
  • Average mass362.379 Da
  • Monoisotopic mass362.126648 Da
  • ChemSpider ID4458866

More details:

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

Benzamide, 2,6-dimethoxy-N-[4-(4-pyridinylcarbonyl)phenyl]- [ACD/Index Name]
N-(4-Isonicotinoylphenyl)-2,6-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(4-Isonicotinoylphenyl)-2,6-dimethoxybenzamide [ACD/IUPAC Name]
N-(4-Isonicotinoylphényl)-2,6-diméthoxybenzamide [French] [ACD/IUPAC Name]
(2,6-dimethoxyphenyl)-N-[4-(4-pyridylcarbonyl)phenyl]carboxamide
2,6-dimethoxy-N-[4-(pyridin-4-ylcarbonyl)phenyl]benzamide
2,6-dimethoxy-N-[4-(pyridine-4-carbonyl)phenyl]benzamide
2,6-Dimethoxy-N-[4-(pyridine-4-carbonyl)-phenyl]-benzamide
728027-29-0 [RN]
MFCD06016543

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

A3861/0164010 [DBID]
BAS 13090796 [DBID]
ZINC04512254 [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: 505.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.8±30.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.90
    ACD/KOC (pH 5.5): 486.79
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.98
    ACD/KOC (pH 7.4): 487.77
    Polar Surface Area: 78 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 287.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-009 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):  20.07
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.882E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -16.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9013
   Biowin2 (Non-Linear Model)     :   0.9507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9912  (months      )
   Biowin4 (Primary Survey Model) :   3.6436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3266
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3355
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 18.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  2.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1248
      Log Koc:  3.096 

 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 = 0.637 (BCF = 4.335)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.518E+014  hours   (2.299E+013 days)
    Half-Life from Model Lake : 6.019E+015  hours   (2.508E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       9.93e-009       1.27         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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