ChemSpider 2D Image | 4-(4-Acetyl-piperazine-1-sulfonyl)-N,N-diethyl-benzenesulfonamide | C16H25N3O5S2

4-(4-Acetyl-piperazine-1-sulfonyl)-N,N-diethyl-benzenesulfonamide

  • Molecular FormulaC16H25N3O5S2
  • Average mass403.517 Da
  • Monoisotopic mass403.123566 Da
  • ChemSpider ID1186617

More details:

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

4-(4-Acetyl-piperazine-1-sulfonyl)-N,N-diethyl-benzenesulfonamide
4-[(4-Acetyl-1-piperazinyl)sulfonyl]-N,N-diethylbenzenesulfonamide [ACD/IUPAC Name]
4-[(4-Acétyl-1-pipérazinyl)sulfonyl]-N,N-diéthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-[(4-Acetyl-1-piperazinyl)sulfonyl]-N,N-diethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[(4-acetyl-1-piperazinyl)sulfonyl]-N,N-diethyl- [ACD/Index Name]

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

ASN 06482735 [DBID]
ZINC01330383 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.7±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 143.90
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.26
ACD/KOC (pH 7.4): 143.90
Polar Surface Area: 112 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 305.6±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  26.27
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2090.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -13.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7656
   Biowin2 (Non-Linear Model)     :   0.4925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1498
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7803
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 14.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6865 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5269
      Log Koc:  3.722 

 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 = 0.196 (BCF = 1.571)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.024E+012  hours   (8.434E+010 days)
    Half-Life from Model Lake : 2.208E+013  hours   (9.201E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.47e-006       4.03         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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