ChemSpider 2D Image | N-(4-Phenoxyphenyl)-2-[(4-pyridinylmethyl)amino]nicotinamide | C24H20N4O2

N-(4-Phenoxyphenyl)-2-[(4-pyridinylmethyl)amino]nicotinamide

  • Molecular FormulaC24H20N4O2
  • Average mass396.441 Da
  • Monoisotopic mass396.158630 Da
  • ChemSpider ID11267767

More details:

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

3-Pyridinecarboxamide, N-(4-phenoxyphenyl)-2-[(4-pyridinylmethyl)amino]- [ACD/Index Name]
N-(4-Phenoxyphenyl)-2-[(4-pyridinylmethyl)amino]nicotinamid [German] [ACD/IUPAC Name]
N-(4-Phenoxyphenyl)-2-[(4-pyridinylmethyl)amino]nicotinamide [ACD/IUPAC Name]
N-(4-Phénoxyphényl)-2-[(4-pyridinylméthyl)amino]nicotinamide [French] [ACD/IUPAC Name]
N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL385178/
N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
nicotinamide 35

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

608 [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: 540.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 280.9±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1417.58
ACD/KOC (pH 5.5): 5664.51
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2018.58
ACD/KOC (pH 7.4): 8066.06
Polar Surface Area: 76 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 305.5±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.15E-011 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):  3.599
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -18.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4861
   Biowin2 (Non-Linear Model)     :   0.2563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6695  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2943
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1345
 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):  8.2E-009 Pa (6.15E-011 mm Hg)
  Log Koa (Koawin est  ): 23.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  2E+011 
   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 =  34.3216 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.740 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    :  5.441E+005
      Log Koc:  5.736 

 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 = 3.134 (BCF = 1360)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.062E+017  hours   (1.692E+016 days)
    Half-Life from Model Lake : 4.431E+018  hours   (1.846E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       1.08e-010       7.48         1000       
   Water     2.94            4.32e+003    1000       
   Soil      83.4            8.64e+003    1000       
   Sediment  13.6            3.89e+004    0          
     Persistence Time: 9.42e+003 hr

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