ChemSpider 2D Image | N,N'-Bis(1,3-benzodioxol-5-ylmethyl)-2,5-pyridinedicarboxamide | C23H19N3O6

N,N'-Bis(1,3-benzodioxol-5-ylmethyl)-2,5-pyridinedicarboxamide

  • Molecular FormulaC23H19N3O6
  • Average mass433.414 Da
  • Monoisotopic mass433.127380 Da
  • ChemSpider ID1085411

More details:

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

2,5-Pyridinedicarboxamide, N2,N5-bis(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
N,N'-Bis(1,3-benzodioxol-5-ylmethyl)-2,5-pyridindicarboxamid [German] [ACD/IUPAC Name]
N,N'-Bis(1,3-benzodioxol-5-ylmethyl)-2,5-pyridinedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(1,3-benzodioxol-5-ylméthyl)-2,5-pyridinedicarboxamide [French] [ACD/IUPAC Name]
2-N,5-N-BIS(1,3-BENZODIOXOL-5-YLMETHYL)PYRIDINE-2,5-DICARBOXAMIDE
MFCD02054257
N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl){6-[N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)carbamoyl](3-pyridyl)}carboxamide
N,N'-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
N2,N5-bis(benzo[d][1,3]dioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
Pyridine-2,5-dicarboxylic acid bis-[(benzo[1,3]dioxol-5-ylmethyl)-amide]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 760.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.8±3.0 kJ/mol
    Flash Point: 414.0±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 112.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.49
    ACD/KOC (pH 5.5): 483.43
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.49
    ACD/KOC (pH 7.4): 483.45
    Polar Surface Area: 108 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 68.3±3.0 dyne/cm
    Molar Volume: 307.1±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-016  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  35.43
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2039.5 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 :   1.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.909E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -18.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.301
      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)    :   0.1369
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8316
 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):  4.8E-011 Pa (3.6E-013 mm Hg)
  Log Koa (Koawin est  ): 20.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+004 
       Octanol/air (Koa) model:  4.91E+007 
   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 = 340.9854 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.585 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 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    :  184.5
      Log Koc:  2.266 

 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 = 0.858 (BCF = 7.215)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.523E+016  hours   (3.968E+015 days)
    Half-Life from Model Lake : 1.039E+018  hours   (4.328E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       5.11e-007       0.596        1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement