ChemSpider 2D Image | N,N'-(Methylenedi-4,1-phenylene)dinicotinamide | C25H20N4O2

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

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID1015104

More details:

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

3-Pyridinecarboxamide, N,N'-(methylenedi-4,1-phenylene)bis- [ACD/Index Name]
N,N'-(Methylendi-4,1-phenylen)dinicotinamid [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)dinicotinamide [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-phénylène)dinicotinamide [French] [ACD/IUPAC Name]
3-pyridyl-N-(4-{[4-(3-pyridylcarbonylamino)phenyl]methyl}phenyl)carboxamide
MFCD00853047
N,N'-(methanediyldibenzene-4,1-diyl)dipyridine-3-carboxamide
N,N'-[methylenebis(4,1-phenylene)]dinicotinamide

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

BIM-0023306.P001 [DBID]
CBMicro_023348 [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: 500.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±30.1 °C
Index of Refraction: 1.699
Molar Refractivity: 120.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.12
ACD/KOC (pH 5.5): 1188.73
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 139.96
ACD/KOC (pH 7.4): 1195.91
Polar Surface Area: 84 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 313.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-016  (Modified Grain method)
    Subcooled liquid VP: 6.82E-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):  6.712
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.333E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -17.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7189
   Biowin2 (Non-Linear Model)     :   0.4730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6849  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2410
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6662
 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):  9.09E-011 Pa (6.82E-013 mm Hg)
  Log Koa (Koawin est  ): 20.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+004 
       Octanol/air (Koa) model:  1E+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 =  31.8631 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.028 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    :  3.254E+005
      Log Koc:  5.512 

 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 = 1.650 (BCF = 44.7)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+016  hours   (7.359E+014 days)
    Half-Life from Model Lake : 1.927E+017  hours   (8.028E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       3.95e-007       8.06         1000       
   Water     6.53            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.64e+003 hr

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