ChemSpider 2D Image | N-(4-Ethoxyphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzenesulfonamide | C23H31N3O4S2

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

  • Molecular FormulaC23H31N3O4S2
  • Average mass477.640 Da
  • Monoisotopic mass477.175598 Da
  • ChemSpider ID2229770

More details:

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

Benzenesulfonamide, N-(4-ethoxyphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-(methylthio)- [ACD/Index Name]
N-(4-Ethoxyphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-N-[2-(4-éthyl-1-pipérazinyl)-2-oxoéthyl]-4-(méthylsulfanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-(methylsulfanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(4-ethoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-(methylsulfanyl)benzenesulfonamide
N-(4-ethoxyphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-(methylthio)benzenesulfonamide (non-preferred name)
N-(4-ETHOXYPHENYL)-N-[2-(4-ETHYLPIPERAZIN-1-YL)-2-OXOETHYL]-4-(METHYLSULFANYL)BENZENE-1-SULFONAMIDE
N-(4-Ethoxy-phenyl)-N-[2-(4-ethyl-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: 654.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.8±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 9.23
ACD/KOC (pH 5.5): 86.88
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 88.57
ACD/KOC (pH 7.4): 833.74
Polar Surface Area: 104 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 364.9±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-014  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  2.195
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -14.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6570
   Biowin2 (Non-Linear Model)     :   0.2579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7765  (months      )
   Biowin4 (Primary Survey Model) :   3.1532  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1777
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0329
 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):  4.28E-009 Pa (3.21E-011 mm Hg)
  Log Koa (Koawin est  ): 17.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  701 
       Octanol/air (Koa) model:  1.26E+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 = 148.3274 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 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    :  8.437E+004
      Log Koc:  4.926 

 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 = 1.695 (BCF = 49.56)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.081E+013  hours   (8.669E+011 days)
    Half-Life from Model Lake :  2.27E+014  hours   (9.457E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       1.57e-005       1.73         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement