ChemSpider 2D Image | 2-({2-[2-(3-Methylbutoxy)-2-oxoethyl]-3-oxo-1-piperazinyl}carbonyl)benzoic acid | C19H24N2O6

2-({2-[2-(3-Methylbutoxy)-2-oxoethyl]-3-oxo-1-piperazinyl}carbonyl)benzoic acid

  • Molecular FormulaC19H24N2O6
  • Average mass376.404 Da
  • Monoisotopic mass376.163422 Da
  • ChemSpider ID12964015

More details:

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

2-({2-[2-(3-Methylbutoxy)-2-oxoethyl]-3-oxo-1-piperazinyl}carbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-({2-[2-(3-Methylbutoxy)-2-oxoethyl]-3-oxo-1-piperazinyl}carbonyl)benzoic acid [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-(2-carboxybenzoyl)-3-oxo-, α-(3-methylbutyl) ester [ACD/Index Name]
Acide 2-({2-[2-(3-méthylbutoxy)-2-oxoéthyl]-3-oxo-1-pipérazinyl}carbonyl)benzoïque [French] [ACD/IUPAC Name]
1093652-68-6 [RN]
2-({2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl}carbonyl)benzoic acid
2-({2-[2-(isopentyloxy)-2-oxoethyl]-3-oxo-1-piperazinyl}carbonyl)benzoic acid
2-[(2-{[(3-methylbutyl)oxycarbonyl]methyl}-3-oxopiperazinyl)carbonyl]benzoic acid
2-[2-(3-Methyl-butoxycarbonylmethyl)-3-oxo-piperazine-1-carbonyl]-benzoic acid
2-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzoic acid

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 623.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 331.1±30.1 °C
    Index of Refraction: 1.547
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -0.28
    ACD/LogD (pH 5.5): -1.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 303.6±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) =  0.48
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  591.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  255.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.82E-013  (Modified Grain method)
        Subcooled liquid VP: 1.24E-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):  1681
           log Kow used: 0.48 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6036.6 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.80E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.125E-016 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.48  (KowWin est)
      Log Kaw used:  -15.397  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.877
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3397
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4870  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9522  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7494
       Biowin6 (MITI Non-Linear Model):   0.5923
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6916
     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):  1.65E-008 Pa (1.24E-010 mm Hg)
      Log Koa (Koawin est  ): 15.877
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  181 
           Octanol/air (Koa) model:  1.85E+003 
       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 =  45.3639 E-12 cm3/molecule-sec
          Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.829 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    :  97.59
          Log Koc:  1.989 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.536  years  
      Kb Half-Life at pH 7:      15.360  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.48 (estimated)
     Volatilization from Water:
        Henry LC:  9.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.159E+014  hours   (4.83E+012 days)
        Half-Life from Model Lake : 1.264E+015  hours   (5.269E+013 days)
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       1.66e-006       5.66         1000       
       Water     44.5            900          1000       
       Soil      55.4            1.8e+003     1000       
       Sediment  0.0879          8.1e+003     0          
         Persistence Time: 999 hr

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