ChemSpider 2D Image | N-(3-Chloro-4-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]benzenesulfonamide | C20H24ClN3O4S

N-(3-Chloro-4-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]benzenesulfonamide

  • Molecular FormulaC20H24ClN3O4S
  • Average mass437.940 Da
  • Monoisotopic mass437.117615 Da
  • ChemSpider ID967338

More details:

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

Benzenesulfonamide, N-(3-chloro-4-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]- [ACD/Index Name]
N-(3-Chlor-4-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]benzenesulfonamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthoxyphényl)-N-[2-(4-méthyl-1-pipérazinyl)-2-oxoéthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
335392-77-3 [RN]
N-(3-chloro-4-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]benzenesulfonamide (non-preferred name)
N-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
N-(3-Chloro-4-methoxy-phenyl)-N-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-benzenesulfonamide

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

BAS 02811535 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 628.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.0±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 113.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 1.57
    ACD/KOC (pH 5.5): 21.52
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 21.87
    ACD/KOC (pH 7.4): 300.67
    Polar Surface Area: 79 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 327.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  24.79
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.299E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -13.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6215
   Biowin2 (Non-Linear Model)     :   0.3296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6797  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1527
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1894
 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):  8.24E-008 Pa (6.18E-010 mm Hg)
  Log Koa (Koawin est  ): 15.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.4 
       Octanol/air (Koa) model:  1E+003 
   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 = 128.3698 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 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    :  1.251E+004
      Log Koc:  4.097 

 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 = 0.973 (BCF = 9.387)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+012  hours   (5.756E+010 days)
    Half-Life from Model Lake : 1.507E+013  hours   (6.279E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       8.04e-006       2            1000       
   Water     18.9            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 3.51e+003 hr

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