ChemSpider 2D Image | 2-{4-[(4-Cyclohexylphenyl)sulfonyl]-1-piperazinyl}ethanol | C18H28N2O3S

2-{4-[(4-Cyclohexylphenyl)sulfonyl]-1-piperazinyl}ethanol

  • Molecular FormulaC18H28N2O3S
  • Average mass352.491 Da
  • Monoisotopic mass352.182068 Da
  • ChemSpider ID17052306

More details:

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

1-Piperazineethanol, 4-[(4-cyclohexylphenyl)sulfonyl]- [ACD/Index Name]
2-{4-[(4-Cyclohexylphenyl)sulfonyl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[(4-Cyclohexylphenyl)sulfonyl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[(4-Cyclohexylphényl)sulfonyl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
2-{4-[(4-Cyclohexylphenyl)sulfonyl]piperazin-1-yl}ethanol
2-(4-((4-cyclohexylphenyl)sulfonyl)piperazin-1-yl)ethanol
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]ethanol
941003-09-4 [RN]
AGN-PC-013SAK
AKOS001441701
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 268.8±32.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 96.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 8.95
    ACD/KOC (pH 5.5): 71.63
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 142.21
    ACD/KOC (pH 7.4): 1138.27
    Polar Surface Area: 69 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 292.1±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-012  (Modified Grain method)
    Subcooled liquid VP: 3.23E-010 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):  468.8
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3190.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -11.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5879
   Biowin2 (Non-Linear Model)     :   0.0741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0393
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5972
 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):  4.31E-008 Pa (3.23E-010 mm Hg)
  Log Koa (Koawin est  ): 14.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.7 
       Octanol/air (Koa) model:  31.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.5703 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5696
      Log Koc:  3.756 

 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 = 0.556 (BCF = 3.598)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+010  hours   (7.966E+008 days)
    Half-Life from Model Lake : 2.086E+011  hours   (8.69E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.00177         1.91         1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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