ChemSpider 2D Image | N,N'-2,6-Pyridinediylbis[2-(3,4-dimethoxyphenyl)acetamide] | C25H27N3O6

N,N'-2,6-Pyridinediylbis[2-(3,4-dimethoxyphenyl)acetamide]

  • Molecular FormulaC25H27N3O6
  • Average mass465.498 Da
  • Monoisotopic mass465.189972 Da
  • ChemSpider ID874510

More details:

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

Benzeneacetamide, N,N'-2,6-pyridinediylbis[3,4-dimethoxy- [ACD/Index Name]
N,N'-2,6-Pyridindiylbis[2-(3,4-dimethoxyphenyl)acetamid] [German] [ACD/IUPAC Name]
N,N'-2,6-Pyridinediylbis[2-(3,4-dimethoxyphenyl)acetamide] [ACD/IUPAC Name]
N,N'-2,6-Pyridinediylbis[2-(3,4-diméthoxyphényl)acétamide] [French] [ACD/IUPAC Name]
2-(3,4-dimethoxyphenyl)-N-[6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]pyridin-2-yl]acetamide
2-(3,4-dimethoxyphenyl)-N-{6-[2-(3,4-dimethoxyphenyl)acetylamino](2-pyridyl)}acetamide
2-(3,4-Dimethoxy-phenyl)-N-{6-[2-(3,4-dimethoxy-phenyl)-acetylamino]-pyridin-2-yl}-acetamide
MFCD03233105
N,N'-pyridine-2,6-diylbis[2-(3,4-dimethoxyphenyl)acetamide]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 739.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.9±3.0 kJ/mol
    Flash Point: 401.0±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 128.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.75
    ACD/KOC (pH 5.5): 951.91
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.77
    ACD/KOC (pH 7.4): 952.03
    Polar Surface Area: 108 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 366.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-016  (Modified Grain method)
    Subcooled liquid VP: 2.46E-013 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):  4.419
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.647E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -19.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4286
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4657  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2921
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3673
 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):  3.28E-011 Pa (2.46E-013 mm Hg)
  Log Koa (Koawin est  ): 22.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+004 
       Octanol/air (Koa) model:  3.63E+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 = 112.1653 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 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    :  4.822E+005
      Log Koc:  5.683 

 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 = 1.491 (BCF = 30.95)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+018  hours   (4.499E+016 days)
    Half-Life from Model Lake : 1.178E+019  hours   (4.908E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       2.22e-008       2.29         1000       
   Water     7.98            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.155           3.89e+004    0          
     Persistence Time: 6.01e+003 hr

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