ChemSpider 2D Image | N-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-D-alanine | C20H28N2O5

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

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID1488847
  • 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)-1-carboxyethyl]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]-D-alanin [German] [ACD/IUPAC Name]
N-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenyl-4-piperidinyl)carbonyl]-D-alanine [ACD/IUPAC Name]
N-[(1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-phényl-4-pipéridinyl)carbonyl]-D-alanine [French] [ACD/IUPAC Name]
(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid
(R)-2-(1-(tert-butoxycarbonyl)-4-phenylpiperidine-4-carboxamido)propanoic acid
1173673-71-6 [RN]
4-(1-Carboxy-ethylcarbamoyl)-4-phenyl-piperidine-1-carboxylic acid tert-butyl ester
C20H28N2O5
N-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]carbonyl}-D-alanine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.93
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 315.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  7.205
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1867.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6909
   Biowin2 (Non-Linear Model)     :   0.5889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2287  (months      )
   Biowin4 (Primary Survey Model) :   3.7872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0627
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4366
 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):  4.39E-007 Pa (3.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84 
       Octanol/air (Koa) model:  2.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8435 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2168
      Log Koc:  3.336 

 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: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.935E+011  hours   (1.223E+010 days)
    Half-Life from Model Lake : 3.202E+012  hours   (1.334E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       7.81e-006       5.6          1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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