ChemSpider 2D Image | N-[2-Chloro-5-(4-morpholinylcarbonyl)phenyl]-3-fluorobenzamide | C18H16ClFN2O3

N-[2-Chloro-5-(4-morpholinylcarbonyl)phenyl]-3-fluorobenzamide

  • Molecular FormulaC18H16ClFN2O3
  • Average mass362.783 Da
  • Monoisotopic mass362.083344 Da
  • ChemSpider ID21312101

More details:

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

Benzamide, N-[2-chloro-5-(4-morpholinylcarbonyl)phenyl]-3-fluoro- [ACD/Index Name]
N-[2-Chlor-5-(4-morpholinylcarbonyl)phenyl]-3-fluorbenzamid [German] [ACD/IUPAC Name]
N-[2-Chloro-5-(4-morpholinylcarbonyl)phenyl]-3-fluorobenzamide [ACD/IUPAC Name]
N-[2-Chloro-5-(4-morpholinylcarbonyl)phényl]-3-fluorobenzamide [French] [ACD/IUPAC Name]
950247-46-8 [RN]
N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-3-fluorobenzamide
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-fluorobenzamide
N-[2-Chloro-5-(morpholine-4-carbonyl)-phenyl]-3-fluoro-benzamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 477.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.3±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.63
    ACD/KOC (pH 5.5): 475.89
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.63
    ACD/KOC (pH 7.4): 475.87
    Polar Surface Area: 59 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 260.6±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-011  (Modified Grain method)
    Subcooled liquid VP: 4.62E-009 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):  379.1
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.979E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3446
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6668  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0476
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1073
 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):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  5.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3789 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217
      Log Koc:  2.336 

 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 = 0.324 (BCF = 2.109)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.913E+010  hours   (2.047E+009 days)
    Half-Life from Model Lake : 5.359E+011  hours   (2.233E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.71e-005       4.4          1000       
   Water     41.4            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  0.0995          3.89e+004    0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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