ChemSpider 2D Image | N-(4-Chlorophenyl)-4-methyl-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]benzenesulfonamide | C25H26ClN3O3S

N-(4-Chlorophenyl)-4-methyl-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]benzenesulfonamide

  • Molecular FormulaC25H26ClN3O3S
  • Average mass484.010 Da
  • Monoisotopic mass483.138336 Da
  • ChemSpider ID2173589

More details:

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

Benzenesulfonamide, N-(4-chlorophenyl)-4-methyl-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]- [ACD/Index Name]
N-(4-Chlorophenyl)-4-methyl-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-4-méthyl-N-[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-chlorophenyl)-4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
N-(4-Chlorphenyl)-4-methyl-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
N-(4-chlorophenyl)-4-methyl-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]benzenesulfonamide (non-preferred name)
N-(4-CHLOROPHENYL)-4-METHYL-N-[2-OXO-2-(4-PHENYLPIPERAZIN-1-YL)ETHYL]BENZENE-1-SULFONAMIDE
N-(4-Chloro-phenyl)-4-methyl-N-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethyl]-benzenesulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.4±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2878.05
ACD/KOC (pH 5.5): 10405.01
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2886.72
ACD/KOC (pH 7.4): 10436.32
Polar Surface Area: 69 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 364.3±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.07642
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.692E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -11.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5223
   Biowin2 (Non-Linear Model)     :   0.0459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5611  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4032
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0572
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 16.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  9.12E+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 = 203.7074 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  8.655E+005
      Log Koc:  5.937 

 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 = 2.973 (BCF = 940.3)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.32E+010  hours   (1.383E+009 days)
    Half-Life from Model Lake : 3.622E+011  hours   (1.509E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00385         1.26         1000       
   Water     3.88            4.32e+003    1000       
   Soil      84.9            8.64e+003    1000       
   Sediment  11.2            3.89e+004    0          
     Persistence Time: 7.2e+003 hr

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