ChemSpider 2D Image | N-Cbz-4-piperidinepropionic acid | C16H21NO4

N-Cbz-4-piperidinepropionic acid

  • Molecular FormulaC16H21NO4
  • Average mass291.342 Da
  • Monoisotopic mass291.147064 Da
  • ChemSpider ID8070982

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

3-{1-[(Benzyloxy)carbonyl]-4-piperidinyl}propanoic acid [ACD/IUPAC Name]
3-{1-[(Benzyloxy)carbonyl]-4-piperidinyl}propansäure [German] [ACD/IUPAC Name]
4-Piperidinepropanoic acid, 1-[(phenylmethoxy)carbonyl]- [ACD/Index Name]
63845-33-0 [RN]
Acide 3-{1-[(benzyloxy)carbonyl]-4-pipéridinyl}propanoïque [French] [ACD/IUPAC Name]
N-Cbz-4-piperidinepropionic acid
[63845-33-0] [RN]
1-Cbz-4-Piperidinepropionic Acid
3-(1-((benzyloxy)carbonyl)piperidin-4-yl)propanoic acid
3-(1-((benzyloxy)carbonyl)piperidin-4-yl)propanoic acid???ws201965???
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 469.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 238.0±24.0 °C
    Index of Refraction: 1.547
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 10.94
    ACD/KOC (pH 5.5): 113.31
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.81
    Polar Surface Area: 67 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 244.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.98E-006 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):  29.01
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8892
   Biowin2 (Non-Linear Model)     :   0.9108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8952  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0115  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.1016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3679
 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):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 14.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4914 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  987.9
      Log Koc:  2.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.056E-011  L/mol-sec
  Kb Half-Life at pH 8: 4.344E+008  years  
  Kb Half-Life at pH 7: 4.344E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.805E+009  hours   (2.002E+008 days)
    Half-Life from Model Lake : 5.241E+010  hours   (2.184E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       4.85e-006       6.67         1000       
   Water     16              360          1000       
   Soil      83.1            720          1000       
   Sediment  0.874           3.24e+003    0          
     Persistence Time: 787 hr

    Click to predict properties on the Chemicalize site


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