ChemSpider 2D Image | N~2~-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-D-asparagine | C21H29N3O6

N2-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-D-asparagine

  • Molecular FormulaC21H29N3O6
  • Average mass419.471 Da
  • Monoisotopic mass419.205627 Da
  • ChemSpider ID5992965

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Piperidinecarboxylic acid, 4-[[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]carbonyl]-4-phenyl-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
N2-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-D-asparagin [German] [ACD/IUPAC Name]
N2-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-D-asparagine [ACD/IUPAC Name]
N2-[(1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-phényl-4-pipéridinyl)carbonyl]-D-asparagine [French] [ACD/IUPAC Name]
(2R)-4-amino-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid
1173676-32-8 [RN]
N2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]carbonyl}-D-asparagine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 699.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.5±3.0 kJ/mol
    Flash Point: 376.8±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 139 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 332.7±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-015  (Modified Grain method)
    Subcooled liquid VP: 4.13E-012 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):  197.2
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -19.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8806
   Biowin2 (Non-Linear Model)     :   0.9198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0794  (months      )
   Biowin4 (Primary Survey Model) :   3.9306  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1103
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8990
 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):  5.51E-010 Pa (4.13E-012 mm Hg)
  Log Koa (Koawin est  ): 20.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+003 
       Octanol/air (Koa) model:  1.82E+008 
   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 =  65.8378 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.950 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    :  1845
      Log Koc:  3.266 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+018  hours   (8.497E+016 days)
    Half-Life from Model Lake : 2.225E+019  hours   (9.27E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.55e-009       3.9          1000       
   Water     39.5            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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