ChemSpider 2D Image | N-(2-Ethoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzenesulfonamide | C22H29N3O4S2

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

  • Molecular FormulaC22H29N3O4S2
  • Average mass463.613 Da
  • Monoisotopic mass463.159943 Da
  • ChemSpider ID2242385

More details:

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

Benzenesulfonamide, N-(2-ethoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylthio)- [ACD/Index Name]
N-(2-Ethoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Éthoxyphényl)-N-[2-(4-méthyl-1-pipérazinyl)-2-oxoéthyl]-4-(méthylsulfanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(2-ethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(methylsulfanyl)benzenesulfonamide
N-(2-ethoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-(methylthio)benzenesulfonamide (non-preferred name)
N-(2-ETHOXYPHENYL)-N-[2-(4-METHYLPIPERAZIN-1-YL)-2-OXOETHYL]-4-(METHYLSULFANYL)BENZENE-1-SULFONAMIDE
N-(2-Ethoxy-phenyl)-N-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-4-methylsulfanyl-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: 635.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.1±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 4.86
ACD/KOC (pH 5.5): 48.46
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 67.59
ACD/KOC (pH 7.4): 674.42
Polar Surface Area: 104 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 348.8±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-013  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  7.079
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -14.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6636
   Biowin2 (Non-Linear Model)     :   0.2978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8075  (months      )
   Biowin4 (Primary Survey Model) :   3.1734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1854
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0589
 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):  8.6E-009 Pa (6.45E-011 mm Hg)
  Log Koa (Koawin est  ): 17.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  349 
       Octanol/air (Koa) model:  5.41E+004 
   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 = 140.7388 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 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    :  4.457E+004
      Log Koc:  4.649 

 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 = 1.317 (BCF = 20.75)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.723E+013  hours   (1.134E+012 days)
    Half-Life from Model Lake :  2.97E+014  hours   (1.238E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       6.31e-006       1.82         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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