ChemSpider 2D Image | 5-{2-[2-(Cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazinyl}-5-oxopentanoic acid | C17H26N2O6

5-{2-[2-(Cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazinyl}-5-oxopentanoic acid

  • Molecular FormulaC17H26N2O6
  • Average mass354.398 Da
  • Monoisotopic mass354.179077 Da
  • ChemSpider ID2415487

More details:

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

1008214-43-4 [RN]
1-Piperazinepentanoic acid, 2-[2-(cyclohexyloxy)-2-oxoethyl]-δ,3-dioxo- [ACD/Index Name]
5-{2-[2-(Cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazinyl}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{2-[2-(Cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazinyl}-5-oxopentansäure [German] [ACD/IUPAC Name]
5-{2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid
Acide 5-{2-[2-(cyclohexyloxy)-2-oxoéthyl]-3-oxo-1-pipérazinyl}-5-oxopentanoïque [French] [ACD/IUPAC Name]
1-piperazinepentanoic acid, 2-[2-(cyclohexyloxy)-2-oxoethyl]-d,3-dioxo-
5-(2-(2-(cyclohexyloxy)-2-oxoethyl)-3-oxopiperazin-1-yl)-5-oxopentanoic acid
5-(2-Cyclohexyloxycarbonylmethyl-3-oxo-piperazin-1-yl)-5-oxo-pentanoic acid
5-[2-(2-cyclohexyloxy-2-oxoethyl)-3-oxopiperazin-1-yl]-5-oxopentanoic acid

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

BAS 12976208 [DBID]
MFCD05881363 [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: 642.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 103.4±6.0 kJ/mol
    Flash Point: 342.3±30.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 87.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.02
    ACD/LogD (pH 5.5): -0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.81
    ACD/LogD (pH 7.4): -2.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 56.3±5.0 dyne/cm
    Molar Volume: 277.6±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) =  0.34
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  565.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  243.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.46E-012  (Modified Grain method)
        Subcooled liquid VP: 5.7E-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):  146.8
           log Kow used: 0.34 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.4572e+005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.89E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.815E-015 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.34  (KowWin est)
      Log Kaw used:  -15.112  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.452
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2460
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8124  (weeks       )
       Biowin4 (Primary Survey Model) :   4.3618  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7966
       Biowin6 (MITI Non-Linear Model):   0.6817
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5983
     Ready Biodegradability Prediction:   YES
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  7.6E-008 Pa (5.7E-010 mm Hg)
      Log Koa (Koawin est  ): 15.452
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  39.5 
           Octanol/air (Koa) model:  695 
       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 =  56.8720 E-12 cm3/molecule-sec
          Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.257 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    :  85.61
          Log Koc:  1.933 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.202E-003  L/mol-sec
      Kb Half-Life at pH 8:       5.226  years  
      Kb Half-Life at pH 7:      52.263  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.34 (estimated)
     Volatilization from Water:
        Henry LC:  1.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.832E+013  hours   (2.43E+012 days)
        Half-Life from Model Lake : 6.362E+014  hours   (2.651E+013 days)
     Removal In Wastewater Treatment:
        Total removal:               1.86  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       1.12e-006       4.51         1000       
       Water     37.9            360          1000       
       Soil      62.1            720          1000       
       Sediment  0.0707          3.24e+003    0          
         Persistence Time: 586 hr

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