ChemSpider 2D Image | N-(4-Fluorophenyl)-4-(4-morpholinylsulfonyl)benzamide | C17H17FN2O4S

N-(4-Fluorophenyl)-4-(4-morpholinylsulfonyl)benzamide

  • Molecular FormulaC17H17FN2O4S
  • Average mass364.391 Da
  • Monoisotopic mass364.089294 Da
  • ChemSpider ID981382

More details:

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

Benzamide, N-(4-fluorophenyl)-4-(4-morpholinylsulfonyl)- [ACD/Index Name]
N-(4-Fluorophenyl)-4-(4-morpholinylsulfonyl)benzamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-4-(4-morpholinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-4-(4-morpholinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
392251-77-3 [RN]
MFCD02744936
N-(4-fluorophenyl)[4-(morpholin-4-ylsulfonyl)phenyl]carboxamide
N-(4-fluorophenyl)-4-(morpholin-4-ylsulfonyl)benzamide
N-(4-fluorophenyl)-4-(morpholine-4-sulfonyl)benzamide
N-(4-Fluoro-phenyl)-4-(morpholine-4-sulfonyl)-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03160398 [DBID]
ZINC00908012 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.620
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.53
    ACD/KOC (pH 5.5): 323.51
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.53
    ACD/KOC (pH 7.4): 323.49
    Polar Surface Area: 84 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 258.9±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  232.2
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.994E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -12.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3731
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9241  (months      )
   Biowin4 (Primary Survey Model) :   3.5312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0818
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2325
 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):  3.25E-007 Pa (2.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22 
       Octanol/air (Koa) model:  60.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3900 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.9
      Log Koc:  2.595 

 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 = 0.507 (BCF = 3.216)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+011  hours   (1.262E+010 days)
    Half-Life from Model Lake : 3.304E+012  hours   (1.377E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.83e-005       3.23         1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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