ChemSpider 2D Image | N-Methyl-4-[4-({[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-2-pyridinecarboxamide | C22H19F3N4O3

N-Methyl-4-[4-({[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-2-pyridinecarboxamide

  • Molecular FormulaC22H19F3N4O3
  • Average mass444.406 Da
  • Monoisotopic mass444.140930 Da
  • ChemSpider ID5037503

More details:






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

2-Pyridinecarboxamide, N-methyl-4-[4-[[[[4-methyl-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]- [ACD/Index Name]
N-Methyl-4-[4-({[4-methyl-3-(trifluormethyl)phenyl]carbamoyl}amino)phenoxy]-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-Methyl-4-[4-({[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-2-pyridinecarboxamide [ACD/IUPAC Name]
N-Méthyl-4-[4-({[4-méthyl-3-(trifluorométhyl)phényl]carbamoyl}amino)phénoxy]-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
K00081
N-(4-Chloro-3-(trifluoromethyl)phenyl)-((4-(2-(N-methyl-carbamoyl)(4-pyridyloxy))phenyl)amino)
STO551

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

Density: 1.4±0.1 g/cm3
Boiling Point: 506.9±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: 260.4±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 619.83
ACD/KOC (pH 5.5): 3465.97
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 622.21
ACD/KOC (pH 7.4): 3479.28
Polar Surface Area: 92 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 323.8±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-014  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  0.05855
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.931E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -17.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2577
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3028  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1454
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3184
 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):  4.09E-009 Pa (3.07E-011 mm Hg)
  Log Koa (Koawin est  ): 23.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  733 
       Octanol/air (Koa) model:  3.46E+010 
   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 =  51.6584 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 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    :  1.03E+005
      Log Koc:  5.013 

 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 = 3.304 (BCF = 2014)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.488E+016  hours   (1.87E+015 days)
    Half-Life from Model Lake : 4.896E+017  hours   (2.04E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       2e-009          4.97         1000       
   Water     2.54            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  19.1            3.89e+004    0          
     Persistence Time: 1e+004 hr




                    

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