ChemSpider 2D Image | 4-Ethoxy-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-N-methylbenzenesulfonamide | C17H27N3O4S

4-Ethoxy-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-N-methylbenzenesulfonamide

  • Molecular FormulaC17H27N3O4S
  • Average mass369.479 Da
  • Monoisotopic mass369.172241 Da
  • ChemSpider ID2414904

More details:






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

4-Ethoxy-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-N-methylbenzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-N-[2-(4-éthyl-1-pipérazinyl)-2-oxoéthyl]-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-[2-(4-ethyl-piperazin-1-yl)-2-oxo-ethyl]-N-methyl-benzenesulfonamide
Benzenesulfonamide, 4-ethoxy-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-N-methyl- [ACD/Index Name]
4-ETHOXY-N-[2-(4-ETHYLPIPERAZIN-1-YL)-2-OXOETHYL]-N-METHYLBENZENE-1-SULFONAMIDE
4-ethoxy-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
noname

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

BAS 12758969 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.4±32.9 °C
Index of Refraction: 1.549
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 19.26
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.33
ACD/KOC (pH 7.4): 202.55
Polar Surface Area: 79 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 307.8±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-010  (Modified Grain method)
    Subcooled liquid VP: 3.38E-008 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):  2245
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.753E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -13.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.6175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0155  (months      )
   Biowin4 (Primary Survey Model) :   3.3092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6512
 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):  4.51E-006 Pa (3.38E-008 mm Hg)
  Log Koa (Koawin est  ): 13.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.1922 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5197
      Log Koc:  3.716 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+012  hours   (5.21E+010 days)
    Half-Life from Model Lake : 1.364E+013  hours   (5.684E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.83e-007       1.84         1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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