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ChemSpider 2D Image | 3-Fluoro-N-[3-(isobutyrylamino)phenyl]benzamide | C17H17FN2O2

3-Fluoro-N-[3-(isobutyrylamino)phenyl]benzamide

  • Molecular FormulaC17H17FN2O2
  • Average mass300.328 Da
  • Monoisotopic mass300.127411 Da
  • ChemSpider ID704394

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

3-Fluor-N-[3-(isobutyrylamino)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Fluoro-N-[3-(isobutyrylamino)phenyl]benzamide [ACD/IUPAC Name]
3-Fluoro-N-[3-(isobutyrylamino)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-fluoro-N-[3-[(2-methyl-1-oxopropyl)amino]phenyl]- [ACD/Index Name]
3-Fluoro-N-(3-isobutyrylamino-phenyl)-benzamide
3-FLUORO-N-[3-(2-METHYLPROPANAMIDO)PHENYL]BENZAMIDE
3-fluoro-N-[3-(2-methylpropanoylamino)phenyl]benzamide
3-fluoro-N-{3-[(2-methylpropanoyl)amino]phenyl}benzamide
462617-89-6 [RN]
AC1LFLMG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00314110 [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: 418.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 207.1±24.6 °C
    Index of Refraction: 1.623
    Molar Refractivity: 84.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.70
    ACD/KOC (pH 5.5): 784.83
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.70
    ACD/KOC (pH 7.4): 784.83
    Polar Surface Area: 58 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 239.0±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) =  2.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  511.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
        Subcooled liquid VP: 1.41E-008 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):  39.55
           log Kow used: 2.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.703 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.56E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.229E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.92  (KowWin est)
      Log Kaw used:  -9.729  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.649
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2149
       Biowin2 (Non-Linear Model)     :   0.0017
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0201  (months      )
       Biowin4 (Primary Survey Model) :   3.8387  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1052
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3881
     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):  1.88E-006 Pa (1.41E-008 mm Hg)
      Log Koa (Koawin est  ): 12.649
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.6 
           Octanol/air (Koa) model:  1.09 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.983 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  0.989 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.6132 E-12 cm3/molecule-sec
          Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.554 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2471
          Log Koc:  3.393 
    
     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 = 1.545 (BCF = 35.08)
           log Kow used: 2.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.225E+008  hours   (9.271E+006 days)
        Half-Life from Model Lake : 2.427E+009  hours   (1.011E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.06  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.95  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       0.00209         3.11         1000       
       Water     11.2            1.44e+003    1000       
       Soil      88.5            2.88e+003    1000       
       Sediment  0.234           1.3e+004     0          
         Persistence Time: 2.6e+003 hr
    
    
    
    
                        

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