ChemSpider 2D Image | N-(4-Methylphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzenesulfonamide | C21H27N3O3S2

N-(4-Methylphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzenesulfonamide

  • Molecular FormulaC21H27N3O3S2
  • Average mass433.587 Da
  • Monoisotopic mass433.149384 Da
  • ChemSpider ID865200

More details:

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

Benzenesulfonamide, N-(4-methylphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylthio)- [ACD/Index Name]
N-(4-Methylphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-N-[2-(4-méthyl-1-pipérazinyl)-2-oxoéthyl]-4-(méthylsulfanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Methylphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
501913-14-0 [RN]
AC1LJISR
AGN-PC-0JZ6V8
AKOS000381374
BYJHLCNOGOTPRL-UHFFFAOYSA-N
MCULE-1595159882
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/15275142 [DBID]
BAS 06741148 [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: 621.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.5±34.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 119.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 4.41
    ACD/KOC (pH 5.5): 45.17
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 61.64
    ACD/KOC (pH 7.4): 631.18
    Polar Surface Area: 95 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 326.7±5.0 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-013  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  11.5
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.822E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -13.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6007
   Biowin2 (Non-Linear Model)     :   0.1088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8571  (months      )
   Biowin4 (Primary Survey Model) :   3.0711  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2996
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5551
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 16.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  3.59E+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 = 138.6731 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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    :  5.387E+004
      Log Koc:  4.731 

 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 = 1.298 (BCF = 19.86)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.873E+012  hours   (7.803E+010 days)
    Half-Life from Model Lake : 2.043E+013  hours   (8.512E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       2.04e-005       1.85         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.14            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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