ChemSpider 2D Image | 3-Methyl-1-[4-(phenylsulfonyl)-1-piperazinyl]-1-butanone | C15H22N2O3S

3-Methyl-1-[4-(phenylsulfonyl)-1-piperazinyl]-1-butanone

  • Molecular FormulaC15H22N2O3S
  • Average mass310.412 Da
  • Monoisotopic mass310.135101 Da
  • ChemSpider ID625808

More details:

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

1-(4-Benzenesulfonyl-piperazin-1-yl)-3-methyl-butan-1-one
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methylbutan-1-one
1-Butanone, 3-methyl-1-[4-(phenylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
3-Methyl-1-[4-(phenylsulfonyl)-1-piperazinyl]-1-butanon [German] [ACD/IUPAC Name]
3-Methyl-1-[4-(phenylsulfonyl)-1-piperazinyl]-1-butanone [ACD/IUPAC Name]
3-Méthyl-1-[4-(phénylsulfonyl)-1-pipérazinyl]-1-butanone [French] [ACD/IUPAC Name]
1-(3-methylbutanoyl)-4-(phenylsulfonyl)piperazine
333756-34-6 [RN]
3-methyl-1-[4-(phenylsulfonyl)piperazin-1-yl]butan-1-one
3-methyl-1-[4-(phenylsulfonyl)piperazinyl]butan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03049963 [DBID]
EU-0042934 [DBID]
MLS000122942 [DBID]
SMR000123533 [DBID]
ZINC00115593 [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: 485.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.5±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 25.01
    ACD/KOC (pH 5.5): 348.64
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 25.01
    ACD/KOC (pH 7.4): 348.64
    Polar Surface Area: 66 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 257.0±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 7.37E-007 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):  549.5
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  946.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9380
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0349
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7698
 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):  9.83E-005 Pa (7.37E-007 mm Hg)
  Log Koa (Koawin est  ): 11.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.0953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9674 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4831
      Log Koc:  3.684 

 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 = 0.461 (BCF = 2.894)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.057E+008  hours   (2.107E+007 days)
    Half-Life from Model Lake : 5.516E+009  hours   (2.298E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.84e-005       4.67         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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