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ChemSpider 2D Image | N-Cbz-3-piperidinecarboxylic acid t-butyl ester | C18H25NO4

N-Cbz-3-piperidinecarboxylic acid t-butyl ester

  • Molecular FormulaC18H25NO4
  • Average mass319.395 Da
  • Monoisotopic mass319.178345 Da
  • ChemSpider ID3799197

More details:

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

1,3-Pipéridinedicarboxylate de 1-benzyle et de 3-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,3-Piperidinedicarboxylic acid, 3-(1,1-dimethylethyl) 1-(phenylmethyl) ester [ACD/Index Name]
1-Benzyl 3-(2-methyl-2-propanyl) 1,3-piperidinedicarboxylate [ACD/IUPAC Name]
1-Benzyl 3-tert-butyl piperidine-1,3-dicarboxylate
1-Benzyl-3-(2-methyl-2-propanyl)-1,3-piperidindicarboxylat [German] [ACD/IUPAC Name]
301180-04-1 [RN]
N-Cbz-3-piperidinecarboxylic acid t-butyl ester
(S)-2-Amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
MFCD04038570
n-cbz-3-piperidinecarboxylic acid tert-butyl ester
More...

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: 1.1±0.1 g/cm3
Boiling Point: 420.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.8±28.7 °C
Index of Refraction: 1.526
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 351.82
ACD/KOC (pH 5.5): 2313.45
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 351.82
ACD/KOC (pH 7.4): 2313.45
Polar Surface Area: 56 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 283.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 4.8E-005 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):  2.159
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -8.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7934
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2078
   Biowin6 (MITI Non-Linear Model):   0.1111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2719
 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):  0.0064 Pa (4.8E-005 mm Hg)
  Log Koa (Koawin est  ): 12.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4984 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6455
      Log Koc:  3.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.253E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.123  years  
  Kb Half-Life at pH 7:     351.230  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.583 (BCF = 382.6)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+007  hours   (4.926E+005 days)
    Half-Life from Model Lake :  1.29E+008  hours   (5.374E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.000636        7.66         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.56            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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