ChemSpider 2D Image | 1-(4-ethoxybenzenesulfonyl)piperazine | C12H18N2O3S

1-(4-ethoxybenzenesulfonyl)piperazine

  • Molecular FormulaC12H18N2O3S
  • Average mass270.348 Da
  • Monoisotopic mass270.103821 Da
  • ChemSpider ID1553251

More details:

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

1-(4-ethoxybenzenesulfonyl)piperazine
1-(4-Ethoxy-benzenesulfonyl)-piperazine
1-[(4-Ethoxyphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-[(4-Ethoxyphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-[(4-Éthoxyphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
731821-80-0 [RN]
MFCD04628563 [MDL number]
Piperazine, 1-[(4-ethoxyphenyl)sulfonyl]- [ACD/Index Name]
[(4-ethoxyphenyl)sulfonyl]piperazine
1-((4-ethoxyphenyl)sulfonyl)piperazine
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 422.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.3±31.5 °C
    Index of Refraction: 1.551
    Molar Refractivity: 70.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 2.66
    ACD/KOC (pH 7.4): 47.82
    Polar Surface Area: 67 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 221.3±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-007  (Modified Grain method)
    Subcooled liquid VP: 7.12E-006 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):  2.629e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.288E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -9.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9046
   Biowin2 (Non-Linear Model)     :   0.9261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2980
   Biowin6 (MITI Non-Linear Model):   0.0859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2760
 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):  0.000949 Pa (7.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.00278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5070 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1509
      Log Koc:  3.179 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.562E+007  hours   (1.901E+006 days)
    Half-Life from Model Lake : 4.977E+008  hours   (2.074E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000312        2.2          1000       
   Water     40.8            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement