ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-methylbenzenesulfonamide | C23H31N3O3S

N-(3,4-Dimethylphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC23H31N3O3S
  • Average mass429.576 Da
  • Monoisotopic mass429.208618 Da
  • ChemSpider ID2227899

More details:

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

Benzenesulfonamide, N-(3,4-dimethylphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-methyl- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-N-[2-(4-éthyl-1-pipérazinyl)-2-oxoéthyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
N-(3,4-dimethylphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-4-methylbenzenesulfonamide (non-preferred name)
N-(3,4-Dimethyl-phenyl)-N-[2-(4-ethyl-piperazin-1-yl)-2-oxo-ethyl]-4-methyl-benzenesulfonamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.3±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 41.06
ACD/KOC (pH 5.5): 249.65
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 409.86
ACD/KOC (pH 7.4): 2492.20
Polar Surface Area: 69 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 358.3±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-012  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  1.756
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.502E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -11.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7119
   Biowin2 (Non-Linear Model)     :   0.2908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7163  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1640
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0976
 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):  6.47E-008 Pa (4.85E-010 mm Hg)
  Log Koa (Koawin est  ): 15.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.4 
       Octanol/air (Koa) model:  632 
   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 = 168.3884 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 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    :  8.906E+004
      Log Koc:  4.950 

 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 = 2.056 (BCF = 113.9)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.361E+010  hours   (1.401E+009 days)
    Half-Life from Model Lake : 3.667E+011  hours   (1.528E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.00019         1.52         1000       
   Water     4.67            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.635           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

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