ChemSpider 2D Image | N-{[1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl)-4-piperidinyl]carbonyl}-L-alanine | C17H29N3O6

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

  • Molecular FormulaC17H29N3O6
  • Average mass371.429 Da
  • Monoisotopic mass371.205627 Da
  • ChemSpider ID4894369

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Alanine, N-[[1-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl]-4-piperidinyl]carbonyl]- [ACD/Index Name]
N-{[1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl)-4-piperidinyl]carbonyl}-L-alanin [German] [ACD/IUPAC Name]
N-{[1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl)-4-piperidinyl]carbonyl}-L-alanine [ACD/IUPAC Name]
N-{[1-(N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-alanyl)-4-pipéridinyl]carbonyl}-L-alanine [French] [ACD/IUPAC Name]
(2S)-2-({1-[(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]PROPANOYL]PIPERIDIN-4-YL}FORMAMIDO)PROPANOIC ACID
(2S)-2-({1-[(2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}PROPANOYL]PIPERIDIN-4-YL}FORMAMIDO)PROPANOIC ACID
(2S)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
(S)-2-(1-((S)-2-((tert-butoxycarbonyl)amino)propanoyl)piperidine-4-carboxamido)propanoic acid
956760-24-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 637.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±6.0 kJ/mol
    Flash Point: 339.2±31.5 °C
    Index of Refraction: 1.511
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): -1.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 308.6±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  132.8
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.102E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -16.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9593
   Biowin2 (Non-Linear Model)     :   0.9546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3757  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0577
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6173
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 17.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  2.64E+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 =  62.3799 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.058 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    :  114
      Log Koc:  2.057 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+015  hours   (1.111E+014 days)
    Half-Life from Model Lake :  2.91E+016  hours   (1.213E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.18e-009       4.12         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

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