ChemSpider 2D Image | (3S)-4-Boc-1-carboxymethyl-3-benzyl-piperazin-2-one | C18H24N2O5

(3S)-4-Boc-1-carboxymethyl-3-benzyl-piperazin-2-one

  • Molecular FormulaC18H24N2O5
  • Average mass348.394 Da
  • Monoisotopic mass348.168518 Da
  • ChemSpider ID2036820
  • defined stereocentres - 1 of 1 defined stereocentres


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

(3S)-4-Boc-1-carboxymethyl-3-benzyl-piperazin-2-one
[(3S)-3-Benzyl-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-oxo-1-piperazinyl]acetic acid [ACD/IUPAC Name]
[(3S)-3-Benzyl-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-oxo-1-piperazinyl]essigsäure [German] [ACD/IUPAC Name]
1-Piperazineacetic acid, 4-[(1,1-dimethylethoxy)carbonyl]-2-oxo-3-(phenylmethyl)-, (3S)- [ACD/Index Name]
215121-89-4 [RN]
Acide [(3S)-3-benzyl-4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-2-oxo-1-pipérazinyl]acétique [French] [ACD/IUPAC Name]
[(3S)-3-Benzyl-4-(tert-butoxycarbonyl)-2-oxopiperazin-1-yl]acetic acid
[215121-89-4] [RN]
2-[(3S)-3-BENZYL-4-[(TERT-BUTOXY)CARBONYL]-2-OXOPIPERAZIN-1-YL]ACETIC ACID
MFCD06656454
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 546.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 284.0±28.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.62
    ACD/LogD (pH 7.4): -1.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 282.8±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) =  2.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  501.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  213.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.51E-010  (Modified Grain method)
        Subcooled liquid VP: 2.53E-008 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):  102.6
           log Kow used: 2.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3569 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.25E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.121E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.10  (KowWin est)
      Log Kaw used:  -11.528  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.628
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9429
       Biowin2 (Non-Linear Model)     :   0.9551
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4280  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9126  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0955
       Biowin6 (MITI Non-Linear Model):   0.0327
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6733
     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):  3.37E-006 Pa (2.53E-008 mm Hg)
      Log Koa (Koawin est  ): 13.628
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.889 
           Octanol/air (Koa) model:  10.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.97 
           Mackay model           :  0.986 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  56.8302 E-12 cm3/molecule-sec
          Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.259 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  555.5
          Log Koc:  2.745 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.813E-015  L/mol-sec
      Kb Half-Life at pH 8: 2.492E+012  years  
      Kb Half-Life at pH 7: 2.492E+013  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 2.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.507E+010  hours   (6.281E+008 days)
        Half-Life from Model Lake : 1.644E+011  hours   (6.852E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.35  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.25  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       3.38e-005       4.52         1000       
       Water     21.3            900          1000       
       Soil      78.6            1.8e+003     1000       
       Sediment  0.093           8.1e+003     0          
         Persistence Time: 1.47e+003 hr
    
    
    
    
                        

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