ChemSpider 2D Image | 4-(Butylsulfonyl)-2-methyl-1-(4-methylphenyl)piperazine | C16H26N2O2S

4-(Butylsulfonyl)-2-methyl-1-(4-methylphenyl)piperazine

  • Molecular FormulaC16H26N2O2S
  • Average mass310.455 Da
  • Monoisotopic mass310.171509 Da
  • ChemSpider ID4966828

More details:

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

4-(Butylsulfonyl)-2-methyl-1-(4-methylphenyl)piperazin [German] [ACD/IUPAC Name]
4-(Butylsulfonyl)-2-methyl-1-(4-methylphenyl)piperazine [ACD/IUPAC Name]
4-(Butylsulfonyl)-2-méthyl-1-(4-méthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 4-(butylsulfonyl)-2-methyl-1-(4-methylphenyl)- [ACD/Index Name]
4-(BUTANE-1-SULFONYL)-2-METHYL-1-(4-METHYLPHENYL)PIPERAZINE
4-(Butane-1-sulfonyl)-2-methyl-1-p-tolyl-piperazine
4-butylsulfonyl-2-methyl-1-(4-methylphenyl)piperazine
MFCD05085730

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 459.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.6±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 87.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 115.98
    ACD/KOC (pH 5.5): 861.91
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 225.96
    ACD/KOC (pH 7.4): 1679.28
    Polar Surface Area: 49 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 47.5±5.0 dyne/cm
    Molar Volume: 268.0±5.0 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-008  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  6.578
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.080E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.2311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0013
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7118
 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):  0.000427 Pa (3.2E-006 mm Hg)
  Log Koa (Koawin est  ): 9.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00703 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.8922 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5409
      Log Koc:  3.733 

 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 = 2.194 (BCF = 156.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.335E+004  hours   (1806 days)
    Half-Life from Model Lake :  4.73E+005  hours   (1.971E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0378          1.04         1000       
   Water     16.5            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement