ChemSpider 2D Image | 2-({4-[(2-Amino-4-pyridinyl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)nicotinamide | C23H16F3N5O2

2-({4-[(2-Amino-4-pyridinyl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)nicotinamide

  • Molecular FormulaC23H16F3N5O2
  • Average mass451.401 Da
  • Monoisotopic mass451.125610 Da
  • ChemSpider ID17350350

More details:






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

2-({4-[(2-Amino-4-pyridinyl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)nicotinamide [ACD/IUPAC Name]
2-({4-[(2-Amino-4-pyridinyl)oxy]-3-fluorophényl}amino)-N-(2,4-difluorophényl)nicotinamide [French] [ACD/IUPAC Name]
2-({4-[(2-Amino-4-pyridinyl)oxy]-3-fluorphenyl}amino)-N-(2,4-difluorphenyl)nicotinamid [German] [ACD/IUPAC Name]
2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
3-Pyridinecarboxamide, 2-[[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]amino]-N-(2,4-difluorophenyl)- [ACD/Index Name]
2-(4-(2-aminopyridin-4-yloxy)-3-fluorophenylamino)-N-(2,4-difluorophenyl)nicotinamide
L8V

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 507.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.6±30.1 °C
Index of Refraction: 1.690
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 142.65
ACD/KOC (pH 5.5): 567.26
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1743.84
ACD/KOC (pH 7.4): 6934.27
Polar Surface Area: 102 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 306.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.6656
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3702 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -21.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.3319
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1702  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5406
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0276
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 25.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  9.75E+012 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  2.816E+006
      Log Koc:  6.450 

 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 = 2.312 (BCF = 205.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.483E+020  hours   (1.035E+019 days)
    Half-Life from Model Lake : 2.709E+021  hours   (1.129E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       9.32e-013       1.28         1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.04e+003 hr




                    

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