ChemSpider 2D Image | 2-chloro-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide | C23H21ClFN3O3S

2-chloro-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide

  • Molecular FormulaC23H21ClFN3O3S
  • Average mass473.948 Da
  • Monoisotopic mass473.097626 Da
  • ChemSpider ID3417077

More details:

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

2-Chlor-5-{[4-(2-fluorphenyl)-1-piperazinyl]carbonyl}-N-phenylbenzolsulfonamid [German] [ACD/IUPAC Name]
2-CHLORO-5-[4-(2-FLUOROPHENYL)PIPERAZINE-1-CARBONYL]-N-PHENYLBENZENE-1-SULFONAMIDE
2-chloro-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
2-Chloro-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-N-phenylbenzenesulfonamide [ACD/IUPAC Name]
2-Chloro-5-{[4-(2-fluorophényl)-1-pipérazinyl]carbonyl}-N-phénylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2-chloro-5-[[4-(2-fluorophenyl)-1-piperazinyl]carbonyl]-N-phenyl- [ACD/Index Name]
2-Chloro-5-[4-(2-fluoro-phenyl)-piperazine-1-carbonyl]-N-phenyl-benzenesulfonamide
2-chloro-5-{[4-(2-fluorophenyl)piperazin-1-yl]carbonyl}-N-phenylbenzenesulfonamide
905798-99-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 671.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.1±34.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 122.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 382.39
    ACD/KOC (pH 5.5): 2451.68
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 266.23
    ACD/KOC (pH 7.4): 1706.93
    Polar Surface Area: 78 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 335.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  0.4633
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3375
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2513  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4550
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6160
 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):  5.56E-009 Pa (4.17E-011 mm Hg)
  Log Koa (Koawin est  ): 17.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  540 
       Octanol/air (Koa) model:  1.88E+005 
   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 = 138.1812 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 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    :  2.573E+005
      Log Koc:  5.410 

 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 = 2.325 (BCF = 211.6)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.686E+012  hours   (1.953E+011 days)
    Half-Life from Model Lake : 5.112E+013  hours   (2.13E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.79e-005       1.86         1000       
   Water     4.13            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.05e+003 hr

    Click to predict properties on the Chemicalize site


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