ChemSpider 2D Image | Diethyl 4,4'-[2,6-pyridinediylbis(carbonylimino)]dibenzoate | C25H23N3O6

Diethyl 4,4'-[2,6-pyridinediylbis(carbonylimino)]dibenzoate

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID879564

More details:

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

4,4'-[2,6-Pyridinediylbis(carbonylimino)]dibenzoate de diéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-[2,6-pyridinediylbis(carbonylimino)]bis-, diethyl ester [ACD/Index Name]
Diethyl 4,4'-[2,6-pyridinediylbis(carbonylimino)]dibenzoate [ACD/IUPAC Name]
Diethyl-4,4'-[2,6-pyridindiylbis(carbonylimino)]dibenzoat [German] [ACD/IUPAC Name]
547724-97-0 [RN]
diethyl 4,4'-((pyridine-2,6-dicarbonyl)bis(azanediyl))dibenzoate
diethyl 4,4'-[pyridine-2,6-diylbis(carbonylimino)]dibenzoate

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

AN-652/40359153 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 538.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.7±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 126.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 165.73
    ACD/KOC (pH 5.5): 1349.71
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 165.25
    ACD/KOC (pH 7.4): 1345.87
    Polar Surface Area: 124 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 349.2±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) =  4.95
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  681.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  297.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.94E-016  (Modified Grain method)
        Subcooled liquid VP: 5.34E-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):  0.07515
           log Kow used: 4.95 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.6743 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.20E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.992E-015 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.95  (KowWin est)
      Log Kaw used:  -17.765  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.715
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1419
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1372  (months      )
       Biowin4 (Primary Survey Model) :   4.0320  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4365
       Biowin6 (MITI Non-Linear Model):   0.0852
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4718
     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):  7.12E-011 Pa (5.34E-013 mm Hg)
      Log Koa (Koawin est  ): 22.715
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.21E+004 
           Octanol/air (Koa) model:  1.27E+010 
       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 =  11.6585 E-12 cm3/molecule-sec
          Half-Life =     0.917 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.009 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    :  3561
          Log Koc:  3.552 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.112E-001  L/mol-sec
      Kb Half-Life at pH 8:      72.153  days   
      Kb Half-Life at pH 7:       1.975  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.109 (BCF = 1286)
           log Kow used: 4.95 (estimated)
     Volatilization from Water:
        Henry LC:  4.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.995E+016  hours   (1.248E+015 days)
        Half-Life from Model Lake : 3.267E+017  hours   (1.361E+016 days)
     Removal In Wastewater Treatment:
        Total removal:              76.05  percent
        Total biodegradation:        0.67  percent
        Total sludge adsorption:    75.39  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       6.16e-007       22           1000       
       Water     6.35            1.44e+003    1000       
       Soil      76.3            2.88e+003    1000       
       Sediment  17.4            1.3e+004     0          
         Persistence Time: 3.44e+003 hr

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