ChemSpider 2D Image | N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-pyridinedicarboxamide | C23H19N3O6

N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-pyridinedicarboxamide

  • Molecular FormulaC23H19N3O6
  • Average mass433.414 Da
  • Monoisotopic mass433.127380 Da
  • ChemSpider ID2204566

More details:

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

2,5-Pyridinedicarboxamide, N2,N5-bis(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-pyridindicarboxamid [German] [ACD/IUPAC Name]
N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-pyridinedicarboxamide [ACD/IUPAC Name]
N,N'-Di(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-pyridinedicarboxamide [French] [ACD/IUPAC Name]
MFCD02371706
N-(2H,3H-benzo[e]1,4-dioxan-6-yl)[6-(N-(2H,3H-benzo[e]1,4-dioxan-6-yl)carbamoyl)(3-pyridyl)]carboxamide
N,N'-di(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
N,N'-di-2,3-dihydro-1,4-benzodioxin-6-yl-2,5-pyridinedicarboxamide
N2,N5-bis(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyridine-2,5-dicarboxamide
Pyridine-2,5-dicarboxylic acid bis-[(2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 513.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.2±30.1 °C
Index of Refraction: 1.698
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.83
ACD/KOC (pH 5.5): 512.41
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.75
ACD/KOC (pH 7.4): 511.45
Polar Surface Area: 108 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 298.2±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-016  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  148.3
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22503 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.998E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -18.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3760
   Biowin2 (Non-Linear Model)     :   0.1463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7852  (months      )
   Biowin4 (Primary Survey Model) :   3.7493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1827
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0903
 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):  4.21E-011 Pa (3.16E-013 mm Hg)
  Log Koa (Koawin est  ): 19.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E+004 
       Octanol/air (Koa) model:  6.37E+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 = 368.8025 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.881 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  41.04
      Log Koc:  1.613 

 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 = 0.298 (BCF = 1.985)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.484E+016  hours   (2.701E+015 days)
    Half-Life from Model Lake : 7.073E+017  hours   (2.947E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.19e-006       0.615        1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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