ChemSpider 2D Image | Methyl N-[3-methyl-5-oxo-5-(4-phenyl-1-piperazinyl)pentanoyl]leucinate | C23H35N3O4

Methyl N-[3-methyl-5-oxo-5-(4-phenyl-1-piperazinyl)pentanoyl]leucinate

  • Molecular FormulaC23H35N3O4
  • Average mass417.542 Da
  • Monoisotopic mass417.262756 Da
  • ChemSpider ID4305114

More details:

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

Leucine, N-[3-methyl-1,5-dioxo-5-(4-phenyl-1-piperazinyl)pentyl]-, methyl ester [ACD/Index Name]
Methyl N-[3-methyl-5-oxo-5-(4-phenyl-1-piperazinyl)pentanoyl]leucinate [ACD/IUPAC Name]
Methyl-N-[3-methyl-5-oxo-5-(4-phenyl-1-piperazinyl)pentanoyl]leucinat [German] [ACD/IUPAC Name]
N-[3-Méthyl-5-oxo-5-(4-phényl-1-pipérazinyl)pentanoyl]leucinate de méthyle [French] [ACD/IUPAC Name]
4-Methyl-2-[3-methyl-5-oxo-5-(4-phenyl-piperazin-1-yl)-pentanoylamino]-pentanoic acid methyl ester
methyl 4-methyl-2-(3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanamido)pentanoate
METHYL 4-METHYL-2-[3-METHYL-5-OXO-5-(4-PHENYLPIPERAZIN-1-YL)PENTANAMIDO]PENTANOATE
methyl N-[3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]leucinate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 609.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.1±31.5 °C
    Index of Refraction: 1.526
    Molar Refractivity: 115.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.40
    ACD/KOC (pH 5.5): 516.32
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.70
    ACD/KOC (pH 7.4): 519.80
    Polar Surface Area: 79 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 376.1±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-012  (Modified Grain method)
    Subcooled liquid VP: 7.17E-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):  7.052
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2046.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.540E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -12.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0661
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0754  (months      )
   Biowin4 (Primary Survey Model) :   3.6020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1000
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6796
 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):  9.56E-008 Pa (7.17E-010 mm Hg)
  Log Koa (Koawin est  ): 15.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  817 
   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 = 214.6839 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 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    :  7851
      Log Koc:  3.895 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.580 (BCF = 38.01)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+011  hours   (7.44E+009 days)
    Half-Life from Model Lake : 1.948E+012  hours   (8.117E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       6.83e-005       1.2          1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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