ChemSpider 2D Image | N,N'-Bis(2-methoxy-5-methylphenyl)-2,5-pyridinedicarboxamide | C23H23N3O4

N,N'-Bis(2-methoxy-5-methylphenyl)-2,5-pyridinedicarboxamide

  • Molecular FormulaC23H23N3O4
  • Average mass405.446 Da
  • Monoisotopic mass405.168854 Da
  • ChemSpider ID871787

More details:

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

2,5-Pyridinedicarboxamide, N2,N5-bis(2-methoxy-5-methylphenyl)- [ACD/Index Name]
N,N'-Bis(2-methoxy-5-methylphenyl)-2,5-pyridindicarboxamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-methoxy-5-methylphenyl)-2,5-pyridinedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(2-méthoxy-5-méthylphényl)-2,5-pyridinedicarboxamide [French] [ACD/IUPAC Name]
2-N,5-N-bis(2-methoxy-5-methylphenyl)pyridine-2,5-dicarboxamide
349122-61-8 [RN]
AC1LJZ5V
AGN-PC-0JZB7Y
AKOS003275716
MCULE-1672443534
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12572209 [DBID]
ZINC00668879 [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: 483.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.2±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 116.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 433.58
    ACD/KOC (pH 5.5): 2686.46
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 433.38
    ACD/KOC (pH 7.4): 2685.22
    Polar Surface Area: 90 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 321.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-015  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  7.911
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.437E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -15.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1934
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7146  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2738
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0641
 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):  5.93E-010 Pa (4.45E-012 mm Hg)
  Log Koa (Koawin est  ): 18.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E+003 
       Octanol/air (Koa) model:  2.39E+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 =  58.1511 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.207 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    :  6603
      Log Koc:  3.820 

 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 = 1.603 (BCF = 40.06)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.812E+014  hours   (2.005E+013 days)
    Half-Life from Model Lake : 5.249E+015  hours   (2.187E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       2.08e-006       4.41         1000       
   Water     6.91            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  0.19            3.89e+004    0          
     Persistence Time: 6.46e+003 hr

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