ChemSpider 2D Image | 5-Oxo-5-{3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-1-piperazinyl}pentanoic acid | C19H24N2O6

5-Oxo-5-{3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-1-piperazinyl}pentanoic acid

  • Molecular FormulaC19H24N2O6
  • Average mass376.404 Da
  • Monoisotopic mass376.163422 Da
  • ChemSpider ID4131134

More details:

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

1042701-26-7 [RN]
1-Piperazinepentanoic acid, δ,3-dioxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]- [ACD/Index Name]
5-Oxo-5-{3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-1-piperazinyl}pentanoic acid [ACD/IUPAC Name]
5-Oxo-5-{3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-1-piperazinyl}pentansäure [German] [ACD/IUPAC Name]
5-oxo-5-{3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl}pentanoic acid
Acide 5-oxo-5-{3-oxo-2-[2-oxo-2-(2-phényléthoxy)éthyl]-1-pipérazinyl}pentanoïque [French] [ACD/IUPAC Name]
1-piperazinepentanoic acid, d,3-dioxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-
5-oxo-5-(3-oxo-2-(2-oxo-2-phenethoxyethyl)piperazin-1-yl)pentanoic acid
5-oxo-5-(3-oxo-2-{[(2-phenylethyl)oxycarbonyl]methyl}piperazinyl)pentanoic aci d

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

MFCD05881364 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 679.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.8±3.0 kJ/mol
    Flash Point: 364.9±31.5 °C
    Index of Refraction: 1.546
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.31
    ACD/LogD (pH 7.4): -2.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 300.2±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) =  0.27
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  598.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  258.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.28E-013  (Modified Grain method)
        Subcooled liquid VP: 8.14E-011 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):  123.9
           log Kow used: 0.27 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  36696 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.11E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.114E-016 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.27  (KowWin est)
      Log Kaw used:  -16.343  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.613
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4183
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7109  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.2664  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6548
       Biowin6 (MITI Non-Linear Model):   0.4947
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3924
     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):  1.09E-008 Pa (8.14E-011 mm Hg)
      Log Koa (Koawin est  ): 16.613
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  276 
           Octanol/air (Koa) model:  1.01E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  52.9427 E-12 cm3/molecule-sec
          Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.424 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  291.2
          Log Koc:  2.464 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.078E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.057  years  
      Kb Half-Life at pH 7:      10.570  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.27 (estimated)
     Volatilization from Water:
        Henry LC:  1.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.023E+015  hours   (4.264E+013 days)
        Half-Life from Model Lake : 1.116E+016  hours   (4.652E+014 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       2.96e-007       4.85         1000       
       Water     45.2            900          1000       
       Soil      54.7            1.8e+003     1000       
       Sediment  0.0884          8.1e+003     0          
         Persistence Time: 989 hr

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