ChemSpider 2D Image | N,N'-(Oxydi-4,1-phenylene)dinicotinamide | C24H18N4O3

N,N'-(Oxydi-4,1-phenylene)dinicotinamide

  • Molecular FormulaC24H18N4O3
  • Average mass410.425 Da
  • Monoisotopic mass410.137878 Da
  • ChemSpider ID1076846

More details:

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

3-Pyridinecarboxamide, N,N'-(oxydi-4,1-phenylene)bis- [ACD/Index Name]
N,N'-(Oxydi-4,1-phenylen)dinicotinamid [German] [ACD/IUPAC Name]
N,N'-(Oxydi-4,1-phenylene)dinicotinamide [ACD/IUPAC Name]
N,N'-(Oxydi-4,1-phénylène)dinicotinamide [French] [ACD/IUPAC Name]
330657-96-0 [RN]
3-pyridyl-N-{4-[4-(3-pyridylcarbonylamino)phenoxy]phenyl}carboxamide
MFCD00331405
N,N'-(oxydibenzene-4,1-diyl)dipyridine-3-carboxamide
N,N'-[oxybis(4,1-phenylene)]dinicotinamide
N-[4-[4-(pyridine-3-carbonylamino)phenoxy]phenyl]pyridine-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01103472 [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: 488.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.2±27.3 °C
    Index of Refraction: 1.703
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.28
    ACD/KOC (pH 5.5): 637.73
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.63
    ACD/KOC (pH 7.4): 641.53
    Polar Surface Area: 93 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 304.2±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-016  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  6.106
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.696E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -18.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7952
   Biowin2 (Non-Linear Model)     :   0.8228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6973  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0041
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3664
 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):  8.85E-011 Pa (6.64E-013 mm Hg)
  Log Koa (Koawin est  ): 21.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+004 
       Octanol/air (Koa) model:  4.51E+008 
   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 =  25.5076 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.032 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    :  7.401E+004
      Log Koc:  4.869 

 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 = 1.676 (BCF = 47.46)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.233E+016  hours   (3.014E+015 days)
    Half-Life from Model Lake :  7.89E+017  hours   (3.288E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       9.78e-008       10.1         1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.75e+003 hr

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