ChemSpider 2D Image | N-(3-Chloro-4-fluorophenyl)-N-{2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}methanesulfonamide | C21H25ClFN3O3S

N-(3-Chloro-4-fluorophenyl)-N-{2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}methanesulfonamide

  • Molecular FormulaC21H25ClFN3O3S
  • Average mass453.958 Da
  • Monoisotopic mass453.128906 Da
  • ChemSpider ID17525981

More details:

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

Methanesulfonamide, N-(3-chloro-4-fluorophenyl)-N-[2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-N-{2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}methansulfonamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophenyl)-N-{2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}methanesulfonamide [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-N-{2-[4-(2,3-diméthylphényl)-1-pipérazinyl]-2-oxoéthyl}méthanesulfonamide [French] [ACD/IUPAC Name]
892711-14-7 [RN]
N-(3-chloro-4-fluorophenyl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
N-(3-chloro-4-fluorophenyl)-N-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}methanesulfonamide
N-(3-Chloro-4-fluoro-phenyl)-N-{2-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-methanesulfonamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 649.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.5±34.3 °C
    Index of Refraction: 1.610
    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: 3.92
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 380.15
    ACD/KOC (pH 5.5): 2441.23
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 382.37
    ACD/KOC (pH 7.4): 2455.49
    Polar Surface Area: 69 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 336.1±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-012  (Modified Grain method)
    Subcooled liquid VP: 7.44E-010 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):  0.4664
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.354E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3468
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3121
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0587
 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):  9.92E-008 Pa (7.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.2 
       Octanol/air (Koa) model:  282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.6358 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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 = 2.437 (BCF = 273.7)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.99E+009  hours   (2.079E+008 days)
    Half-Life from Model Lake : 5.443E+010  hours   (2.268E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000743        1.01         1000       
   Water     4.15            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.14            3.89e+004    0          
     Persistence Time: 7.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement