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Search term: NORLMSGQQNKXFV-LNNLXFCOCE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-[Benzyl(ethyl)sulfamoyl]-N-(4-chlorophenyl)-2-fluorobenzamide | C22H20ClFN2O3S

5-[Benzyl(ethyl)sulfamoyl]-N-(4-chlorophenyl)-2-fluorobenzamide

  • Molecular FormulaC22H20ClFN2O3S
  • Average mass446.922 Da
  • Monoisotopic mass446.086731 Da
  • ChemSpider ID3300172

More details:

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

5-[Benzyl(ethyl)sulfamoyl]-N-(4-chlorophenyl)-2-fluorobenzamide [ACD/IUPAC Name]
5-[Benzyl(éthyl)sulfamoyl]-N-(4-chlorophényl)-2-fluorobenzamide [French] [ACD/IUPAC Name]
5-[Benzyl(ethyl)sulfamoyl]-N-(4-chlorphenyl)-2-fluorbenzamid [German] [ACD/IUPAC Name]
Benzamide, N-(4-chlorophenyl)-5-[[ethyl(phenylmethyl)amino]sulfonyl]-2-fluoro- [ACD/Index Name]
5-{[benzyl(ethyl)amino]sulfonyl}-N-(4-chlorophenyl)-2-fluorobenzamide

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

ChemDiv1_015750 [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: 1.628
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1949.52
ACD/KOC (pH 5.5): 7880.02
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1949.44
ACD/KOC (pH 7.4): 7879.70
Polar Surface Area: 75 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 327.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.85E-011 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):  0.1245
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.763E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -11.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1194
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5658  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3745
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1220
 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):  6.47E-009 Pa (4.85E-011 mm Hg)
  Log Koa (Koawin est  ): 16.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  464 
       Octanol/air (Koa) model:  8.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4860 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.846 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    :  1.274E+005
      Log Koc:  5.105 

 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 = 2.995 (BCF = 987.5)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.892E+010  hours   (1.205E+009 days)
    Half-Life from Model Lake : 3.155E+011  hours   (1.315E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00204         9.69         1000       
   Water     3.26            4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  10.1            3.89e+004    0          
     Persistence Time: 8.86e+003 hr

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