ChemSpider 2D Image | 4-[4-(Methylsulfonyl)-1-piperazinyl]-4-oxobutanoic acid | C9H16N2O5S

4-[4-(Methylsulfonyl)-1-piperazinyl]-4-oxobutanoic acid

  • Molecular FormulaC9H16N2O5S
  • Average mass264.299 Da
  • Monoisotopic mass264.078003 Da
  • ChemSpider ID4972090

More details:

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

1-Piperazinebutanoic acid, 4-(methylsulfonyl)-γ-oxo- [ACD/Index Name]
4-[4-(Methylsulfonyl)-1-piperazinyl]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[4-(Methylsulfonyl)-1-piperazinyl]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[4-(methylsulfonyl)piperazin-1-yl]-4-oxobutanoic acid
899019-04-6 [RN]
Acide 4-[4-(méthylsulfonyl)-1-pipérazinyl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
4-(4-(methylsulfonyl)piperazin-1-yl)-4-oxobutanoic acid
4-(4-methanesulfonylpiperazin-1-yl)-4-oxobutanoic acid
4-(4-Methanesulfonyl-piperazin-1-yl)-4-oxo-butyric acid
4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 521.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±6.0 kJ/mol
    Flash Point: 269.2±32.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 60.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.18
    ACD/LogD (pH 7.4): -3.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 103 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 64.9±5.0 dyne/cm
    Molar Volume: 183.4±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) =  -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  2.197e+004
       log Kow used: -1.59 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.767E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.59  (KowWin est)
  Log Kaw used:  -14.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9046
   Biowin2 (Non-Linear Model)     :   0.9302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9255  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0574  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4118
   Biowin6 (MITI Non-Linear Model):   0.2211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0527
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 13.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  3.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9627 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+013  hours   (9.202E+011 days)
    Half-Life from Model Lake : 2.409E+014  hours   (1.004E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.07e-009       5.04         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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