ChemSpider 2D Image | 1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-leucyl)-4-piperidinecarboxylic acid | C17H30N2O5

1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-leucyl)-4-piperidinecarboxylic acid

  • Molecular FormulaC17H30N2O5
  • Average mass342.431 Da
  • Monoisotopic mass342.215485 Da
  • ChemSpider ID1526874
  • defined stereocentres - 1 of 1 defined stereocentres


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

1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-leucyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-leucyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-1-oxopentyl]- [ACD/Index Name]
Acide 1-(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-leucyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
(S)-1-(2-((tert-butoxycarbonyl)amino)-4-methylpentanoyl)piperidine-4-carboxylic acid
1-((S)-2-tert-Butoxycarbonylamino-4-methyl-pentanoyl)-piperidine-4-carboxylic acid
1-[(2S)-2-(tert-butoxycarbonylamino)-4-methyl-pentanoyl]piperidine-4-carboxylic acid
1-[(2s)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidine-4-carboxylic acid
1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carboxylic acid
1-[N-(tert-butoxycarbonyl)-L-leucyl]piperidine-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000551715 [DBID]
SMR000145640 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 271.0±28.7 °C
Index of Refraction: 1.499
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 3.11
ACD/KOC (pH 5.5): 39.22
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 302.7±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-009  (Modified Grain method)
    Subcooled liquid VP: 4.25E-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):  66.47
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.314E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7630
   Biowin2 (Non-Linear Model)     :   0.6828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0668
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0234
 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):  5.67E-005 Pa (4.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.657 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7931 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.2
      Log Koc:  2.508 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.674E+009  hours   (4.031E+008 days)
    Half-Life from Model Lake : 1.055E+011  hours   (4.397E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       3.51e-006       4.77         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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