ChemSpider 2D Image | 1-(4-(methylsulfonyl)phenyl)piperazine | C11H16N2O2S

1-(4-(methylsulfonyl)phenyl)piperazine

  • Molecular FormulaC11H16N2O2S
  • Average mass240.322 Da
  • Monoisotopic mass240.093246 Da
  • ChemSpider ID643050

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

1-(4-(methylsulfonyl)phenyl)piperazine
1-[4-(Methylsulfonyl)phenyl]piperazin [German] [ACD/IUPAC Name]
1-[4-(Methylsulfonyl)phenyl]piperazine [ACD/IUPAC Name]
1-[4-(Méthylsulfonyl)phényl]pipérazine [French] [ACD/IUPAC Name]
187669-60-9 [RN]
Piperazine, 1-[4-(methylsulfonyl)phenyl]- [ACD/Index Name]
[187669-60-9] [RN]
1-(4-methanesulfonylphenyl)piperazine
1-(4-methylsulfonylphenyl)piperazine
1-(methylsulfonyl)-4-piperazinylbenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03648601 [DBID]
MixCom4_000241 [DBID]
Peakdale2_000513 [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: 464.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.8±28.7 °C
    Index of Refraction: 1.557
    Molar Refractivity: 64.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): -2.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.83
    Polar Surface Area: 58 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 199.5±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-006  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  2.177e+005
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -9.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5817
   Biowin2 (Non-Linear Model)     :   0.1799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0578
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0028
 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):  0.00355 Pa (2.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000846 
       Octanol/air (Koa) model:  0.00295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0296 
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  0.191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.1298 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.5
      Log Koc:  2.381 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.464E+008  hours   (1.443E+007 days)
    Half-Life from Model Lake : 3.779E+009  hours   (1.575E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.76e-005       1.86         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

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