ChemSpider 2D Image | N-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-L-valine | C22H32N2O5

N-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-L-valine

  • Molecular FormulaC22H32N2O5
  • Average mass404.500 Da
  • Monoisotopic mass404.231110 Da
  • ChemSpider ID580318

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Piperidinecarboxylic acid, 4-[[[(1S)-1-carboxy-2-methylpropyl]amino]carbonyl]-4-phenyl-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
N-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-L-valin [German] [ACD/IUPAC Name]
N-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-L-valine [ACD/IUPAC Name]
N-[(1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-phényl-4-pipéridinyl)carbonyl]-L-valine [French] [ACD/IUPAC Name]
(2S)-2-[(1-tert-butoxycarbonyl-4-phenyl-isonipecotoyl)amino]-3-methyl-butyric acid
(2S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid
(S)-2-(1-(tert-butoxycarbonyl)-4-phenylpiperidine-4-carboxamido)-3-methylbutanoic acid
958845-82-4 [RN]
N-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]carbonyl}-L-valine

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

MLS000042527 [DBID]
SMR000048184 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 596.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 314.4±30.1 °C
    Index of Refraction: 1.535
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 10.62
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 348.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-009 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):  0.8102
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.257E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -12.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6776
   Biowin2 (Non-Linear Model)     :   0.4903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1667  (months      )
   Biowin4 (Primary Survey Model) :   3.7468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0710
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6821
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 16.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  1.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7690 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.579 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    :  6612
      Log Koc:  3.820 

 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: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+011  hours   (7.194E+009 days)
    Half-Life from Model Lake : 1.884E+012  hours   (7.848E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       3.48e-005       5.16         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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