ChemSpider 2D Image | BAY-673472 | C21H16ClF3N4O4

BAY-673472

  • Molecular FormulaC21H16ClF3N4O4
  • Average mass480.824 Da
  • Monoisotopic mass480.081207 Da
  • ChemSpider ID8002215

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

1-Oxyde de 4-[4-({[4-chloro-3-(trifluorométhyl)phényl]carbamoyl}amino)phénoxy]-N-méthyl-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-, 1-oxide [ACD/Index Name]
4-[4-({[4-Chlor-3-(trifluormethyl)phenyl]carbamoyl}amino)phenoxy]-N-methyl-2-pyridincarboxamid-1-oxid [German] [ACD/IUPAC Name]
4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methyl-2-pyridinecarboxamide 1-oxide [ACD/IUPAC Name]
583840-03-3 [RN]
BAY-673472
Sorafenib N-Oxide
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-2-(methylcarbamoyl)pyridin-1-ium-1-olate
4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide 1-oxide
4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide, 1-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5XYK65KIGD [DBID]
UNII:5XYK65KIGD [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 591.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.6±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 113.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.71
    ACD/KOC (pH 5.5): 431.72
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.70
    ACD/KOC (pH 7.4): 431.62
    Polar Surface Area: 105 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 330.5±7.0 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) =  4.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  655.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  285.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.99E-016  (Modified Grain method)
        Subcooled liquid VP: 1.52E-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):  0.07199
           log Kow used: 4.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.021069 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 :   Incomplete
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.753E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Can Not Estimate (can not calculate HenryLC)
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1574
       Biowin2 (Non-Linear Model)     :   0.0014
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3025  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9954  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2586
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9899
     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):  2.03E-011 Pa (1.52E-013 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.48E+005 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  45.6339 E-12 cm3/molecule-sec
          Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.813 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    :  1.704E+005
          Log Koc:  5.231 
    
     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 = 3.009 (BCF = 1021)
           log Kow used: 4.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.75E-015 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River: 7.333E+011  hours   (3.056E+010 days)
        Half-Life from Model Lake :     8E+012  hours   (3.333E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              71.19  percent
        Total biodegradation:        0.63  percent
        Total sludge adsorption:    70.56  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       0.0165          5.63         1000       
       Water     3.81            4.32e+003    1000       
       Soil      83.9            8.64e+003    1000       
       Sediment  12.3            3.89e+004    0          
         Persistence Time: 7.24e+003 hr
    
    
    
    
                        

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