ChemSpider 2D Image | 2-Fluoro-N-[2-(4-morpholinyl)phenyl]benzamide | C17H17FN2O2

2-Fluoro-N-[2-(4-morpholinyl)phenyl]benzamide

  • Molecular FormulaC17H17FN2O2
  • Average mass300.328 Da
  • Monoisotopic mass300.127411 Da
  • ChemSpider ID919768

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

2-Fluor-N-[2-(4-morpholinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-[2-(4-morpholinyl)phenyl]benzamide [ACD/IUPAC Name]
2-Fluoro-N-[2-(4-morpholinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-[2-(4-morpholinyl)phenyl]- [ACD/Index Name]
(2-fluorophenyl)-N-(2-morpholin-4-ylphenyl)carboxamide
2-fluoro-N-(2-morpholin-4-ylphenyl)benzamide
2-Fluoro-N-(2-morpholin-4-yl-phenyl)-benzamide
2-fluoro-N-[2-(morpholin-4-yl)phenyl]benzamide
528535-72-0 [RN]
AC1LL4GO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05232352 [DBID]
ZINC00792173 [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: 386.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.6±27.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 23.67
    ACD/KOC (pH 5.5): 277.87
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.28
    ACD/KOC (pH 7.4): 531.44
    Polar Surface Area: 42 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 235.8±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) =  2.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.98E-009  (Modified Grain method)
        Subcooled liquid VP: 2.93E-007 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):  34.1
           log Kow used: 2.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  85.801 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.55E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.771E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.99  (KowWin est)
      Log Kaw used:  -11.198  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.188
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.5479
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8108  (months      )
       Biowin4 (Primary Survey Model) :   3.3356  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0239
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3074
     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):  3.91E-005 Pa (2.93E-007 mm Hg)
      Log Koa (Koawin est  ): 14.188
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0768 
           Octanol/air (Koa) model:  37.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.735 
           Mackay model           :  0.86 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 153.7110 E-12 cm3/molecule-sec
          Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.835 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  710.9
          Log Koc:  2.852 
    
     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 = 1.603 (BCF = 40.1)
           log Kow used: 2.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.546E+009  hours   (2.728E+008 days)
        Half-Life from Model Lake : 7.141E+010  hours   (2.976E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.61  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.48  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       3.87e-006       1.67         1000       
       Water     10.8            1.44e+003    1000       
       Soil      89              2.88e+003    1000       
       Sediment  0.263           1.3e+004     0          
         Persistence Time: 2.68e+003 hr
    
    
    
    
                        

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