ChemSpider 2D Image | N-{1-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-1-oxo-2-propanyl}-N-(4-fluorophenyl)methanesulfonamide | C21H25ClFN3O3S

N-{1-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-1-oxo-2-propanyl}-N-(4-fluorophenyl)methanesulfonamide

  • Molecular FormulaC21H25ClFN3O3S
  • Average mass453.958 Da
  • Monoisotopic mass453.128906 Da
  • ChemSpider ID17527260

More details:

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

Methanesulfonamide, N-[2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-1-methyl-2-oxoethyl]-N-(4-fluorophenyl)- [ACD/Index Name]
N-{1-[4-(5-Chlor-2-methylphenyl)-1-piperazinyl]-1-oxo-2-propanyl}-N-(4-fluorphenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-{1-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-1-oxo-2-propanyl}-N-(4-fluorophenyl)methanesulfonamide [ACD/IUPAC Name]
N-{1-[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl]-1-oxo-2-propanyl}-N-(4-fluorophényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-{1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl}-N-(4-fluorophenyl)methanesulfonamide
1032290-62-2 [RN]
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-fluorophenyl)methanesulfonamide
N-{2-[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-1-methyl-2-oxo-ethyl}-N-(4-fluoro-phenyl)-methanesulfonamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 633.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.9±34.3 °C
    Index of Refraction: 1.609
    Molar Refractivity: 116.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 327.41
    ACD/KOC (pH 5.5): 2197.19
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 327.51
    ACD/KOC (pH 7.4): 2197.84
    Polar Surface Area: 69 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 336.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.6018
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.598E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -10.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4014
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1986  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4450
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0537
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.6186 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.949E+004
      Log Koc:  4.998 

 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 = 2.337 (BCF = 217.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.144E+009  hours   (1.727E+008 days)
    Half-Life from Model Lake : 4.521E+010  hours   (1.884E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.000607        1.34         1000       
   Water     4.22            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.54            3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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