ChemSpider 2D Image | 5-{4-[(4-sec-Butylphenyl)sulfonyl]-1-piperazinyl}-3-methyl-5-oxopentanoic acid | C20H30N2O5S

5-{4-[(4-sec-Butylphenyl)sulfonyl]-1-piperazinyl}-3-methyl-5-oxopentanoic acid

  • Molecular FormulaC20H30N2O5S
  • Average mass410.528 Da
  • Monoisotopic mass410.187531 Da
  • ChemSpider ID4971168

More details:

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

1-Piperazinepentanoic acid, β-methyl-4-[[4-(1-methylpropyl)phenyl]sulfonyl]-δ-oxo- [ACD/Index Name]
5-{4-[(4-sec-Butylphenyl)sulfonyl]-1-piperazinyl}-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-{4-[(4-sec-Butylphenyl)sulfonyl]-1-piperazinyl}-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
5-{4-[(4-sec-Butylphenyl)sulfonyl]piperazin-1-yl}-3-methyl-5-oxopentanoic acid
Acide 5-{4-[(4-sec-butylphényl)sulfonyl]-1-pipérazinyl}-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
3-METHYL-5-OXO-5-{4-[4-(SEC-BUTYL)BENZENESULFONYL]PIPERAZIN-1-YL}PENTANOIC ACID
5-(4-((4-(sec-butyl)phenyl)sulfonyl)piperazin-1-yl)-3-methyl-5-oxopentanoic acid
5-(4-{[4-(butan-2-yl)phenyl]sulfonyl}piperazin-1-yl)-3-methyl-5-oxopentanoic acid
5-[4-(4-sec-Butyl-benzenesulfonyl)-piperazin-1-yl]-3-methyl-5-oxo-pentanoic acid
5-{4-[4-(BUTAN-2-YL)BENZENESULFONYL]PIPERAZIN-1-YL}-3-METHYL-5-OXOPENTANOIC ACID
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 613.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 324.8±34.3 °C
    Index of Refraction: 1.558
    Molar Refractivity: 107.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 11.50
    ACD/KOC (pH 5.5): 113.96
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.81
    Polar Surface Area: 103 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 334.7±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-012  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  12.78
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.39 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 :   3.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -14.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8896
   Biowin2 (Non-Linear Model)     :   0.7485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7779  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0006
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8148
 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):  8.09E-008 Pa (6.07E-010 mm Hg)
  Log Koa (Koawin est  ): 17.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       Octanol/air (Koa) model:  7.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3637 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4505
      Log Koc:  3.654 

 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: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.026E+013  hours   (1.261E+012 days)
    Half-Life from Model Lake : 3.301E+014  hours   (1.376E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       7.4e-007        4.12         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement