ChemSpider 2D Image | 4-N-Boc-Amino-1-Cbz-isonipecotic acid | C19H26N2O6

4-N-Boc-Amino-1-Cbz-isonipecotic acid

  • Molecular FormulaC19H26N2O6
  • Average mass378.419 Da
  • Monoisotopic mass378.179077 Da
  • ChemSpider ID16125067

More details:






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

1-((benzyloxy)carbonyl)-4-((tert-butoxycarbonyl)amino)piperidine-4-carboxylic acid
1,4-Piperidinedicarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(phenylmethyl) ester [ACD/Index Name]
1-[(Benzyloxy)carbonyl]-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-[(Benzyloxy)carbonyl]-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
252720-32-4 [RN]
4-N-Boc-Amino-1-Cbz-isonipecotic acid
Acide 1-[(benzyloxy)carbonyl]-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
MFCD03425219 [MDL number]
[252720-32-4]
1-(benzyloxycarbonyl)-4-(tert-butoxycarbonyl)piperidine-4-carboxylic
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-22641]
    • Safety:

      20/21/22 Novochemy [NC-22641]
      20/21/36/37/39 Novochemy [NC-22641]
      GHS07; GHS09 Novochemy [NC-22641]
      H332; H403 Novochemy [NC-22641]
      P301+P310; P337+P313 Novochemy [NC-22641]
      R52/53 Novochemy [NC-22641]
      Warning Novochemy [NC-22641]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.3±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.97
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 299.4±5.0 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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  25.04
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.522E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5594
   Biowin2 (Non-Linear Model)     :   0.2058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2318  (months      )
   Biowin4 (Primary Survey Model) :   3.7726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1187
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6307
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 15.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  670 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8085 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1431
      Log Koc:  3.156 

 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:    4456.435  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: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+011  hours   (4.607E+009 days)
    Half-Life from Model Lake : 1.206E+012  hours   (5.026E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       3.62e-007       7.17         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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