ChemSpider 2D Image | N-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-N-ethylbenzenesulfonamide | C21H27N3O3S

N-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-N-ethylbenzenesulfonamide

  • Molecular FormulaC21H27N3O3S
  • Average mass401.522 Da
  • Monoisotopic mass401.177307 Da
  • ChemSpider ID2257792

More details:






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

Benzenesulfonamide, N-ethyl-N-[2-oxo-2-[4-(phenylmethyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
N-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-N-ethylbenzenesulfonamide [ACD/IUPAC Name]
N-[2-(4-Benzyl-1-pipérazinyl)-2-oxoéthyl]-N-éthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-N-ethylbenzolsulfonamid [German] [ACD/IUPAC Name]
838870-20-5 [RN]
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-ethylbenzenesulfonamide (non-preferred name)
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-ethyl-benzenesulfonamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 570.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.0±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 31.65
ACD/KOC (pH 5.5): 324.63
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.42
ACD/KOC (pH 7.4): 742.78
Polar Surface Area: 69 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 324.6±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-009 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):  152.7
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.737E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -13.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8175
   Biowin2 (Non-Linear Model)     :   0.7980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0469  (months      )
   Biowin4 (Primary Survey Model) :   3.1956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2360
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8396
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 14.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  210 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1046 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.668E+005
      Log Koc:  5.222 

 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 = 0.465 (BCF = 2.921)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+012  hours   (5.285E+010 days)
    Half-Life from Model Lake : 1.384E+013  hours   (5.765E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       6.05e-006       1.82         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr




                    

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