ChemSpider 2D Image | 1-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-piperidinyl)carbonyl]-L-proline | C16H26N2O5

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

  • Molecular FormulaC16H26N2O5
  • Average mass326.388 Da
  • Monoisotopic mass326.184174 Da
  • ChemSpider ID576882
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-piperidinyl)carbonyl]-L-prolin [German] [ACD/IUPAC Name]
1-[(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-piperidinyl)carbonyl]-L-proline [ACD/IUPAC Name]
1-[(1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-pipéridinyl)carbonyl]-L-proline [French] [ACD/IUPAC Name]
1-Piperidinecarboxylic acid, 4-[[(2S)-2-carboxy-1-pyrrolidinyl]carbonyl]-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
(2S)-1-[1-(TERT-BUTOXYCARBONYL)PIPERIDINE-4-CARBONYL]PYRROLIDINE-2-CARBOXYLIC ACID
(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
(2S)-1-{1-[(TERT-BUTOXY)CARBONYL]PIPERIDINE-4-CARBONYL}PYRROLIDINE-2-CARBOXYLIC ACID
(S)-1-(1-(tert-butoxycarbonyl)piperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
1-{[1-(tert-butoxycarbonyl)piperidin-4-yl]carbonyl}-L-proline
4-((S)-2-Carboxy-pyrrolidine-1-carbonyl)-piperidine-1-carboxylic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000042673 [DBID]
SMR000043851 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 264.5±30.1 °C
Index of Refraction: 1.534
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 264.0±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-009  (Modified Grain method)
    Subcooled liquid VP: 4.67E-007 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):  121
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.120E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7706
   Biowin2 (Non-Linear Model)     :   0.7300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5294  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2373
   Biowin6 (MITI Non-Linear Model):   0.0689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8792
 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):  6.23E-005 Pa (4.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0482 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6355 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.7
      Log Koc:  2.222 

 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: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+010  hours   (7.155E+008 days)
    Half-Life from Model Lake : 1.873E+011  hours   (7.805E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       1.9e-006        4.53         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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