ChemSpider 2D Image | 1-(4-ETHYLBENZENESULFONYL)PIPERAZINE | C12H18N2O2S

1-(4-ETHYLBENZENESULFONYL)PIPERAZINE

  • Molecular FormulaC12H18N2O2S
  • Average mass254.348 Da
  • Monoisotopic mass254.108902 Da
  • ChemSpider ID12286387

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

1-((4-Ethylphenyl)sulfonyl)piperazine
1-(4-ETHYLBENZENESULFONYL)PIPERAZINE
1-[(4-Ethylphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-[(4-Ethylphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-[(4-Éthylphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
777879-15-9 [RN]
Piperazine, 1-[(4-ethylphenyl)sulfonyl]- [ACD/Index Name]
[(4-ethylphenyl)sulfonyl]piperazine
[777879-15-9] [RN]
1-(4-Ethylbenzene-1-sulfonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06758168 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 396.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.8±30.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.12
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 3.18
    ACD/KOC (pH 7.4): 55.54
    Polar Surface Area: 58 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 213.6±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.4E-005 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):  1.293e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -7.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.7472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0452
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0498
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.00044 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8732 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3598
      Log Koc:  3.556 

 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 = 0.424 (BCF = 2.653)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.37E+006  hours   (9.875E+004 days)
    Half-Life from Model Lake : 2.585E+007  hours   (1.077E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00476         2.38         1000       
   Water     33.9            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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