ChemSpider 2D Image | Methyl 1-Cbz-piperidine-4-carboxylate | C15H19NO4

Methyl 1-Cbz-piperidine-4-carboxylate

  • Molecular FormulaC15H19NO4
  • Average mass277.316 Da
  • Monoisotopic mass277.131409 Da
  • ChemSpider ID1245093

More details:

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

1,4-Pipéridinedicarboxylate de 1-benzyle et de 4-méthyle [French] [ACD/IUPAC Name]
1,4-Piperidinedicarboxylic acid, 4-methyl 1-(phenylmethyl) ester [ACD/Index Name]
138163-07-2 [RN]
1-Benzyl 4-methyl 1,4-piperidinedicarboxylate [ACD/IUPAC Name]
1-Benzyl 4-methyl piperidine-1,4-dicarboxylate
1-Benzyl-4-methyl-1,4-piperidindicarboxylat [German] [ACD/IUPAC Name]
Methyl 1-Cbz-piperidine-4-carboxylate
[138163-07-2] [RN]
1,4-PIPERIDINEDICARBOXYLIC ACID 4-METHYL 1-(PHENYLMETHYL) ESTER
1-O-benzyl 4-O-methyl piperidine-1,4-dicarboxylate
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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: 390.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.9±27.9 °C
    Index of Refraction: 1.538
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.52
    ACD/KOC (pH 5.5): 640.72
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.52
    ACD/KOC (pH 7.4): 640.72
    Polar Surface Area: 56 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 233.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000171 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):  55.28
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.749E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -8.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9973
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2645
   Biowin6 (MITI Non-Linear Model):   0.2137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2215
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 11.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2141 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.534 (BCF = 34.19)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.579E+007  hours   (1.075E+006 days)
    Half-Life from Model Lake : 2.814E+008  hours   (1.172E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.000294        7.73         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.243           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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