ChemSpider 2D Image | Ethyl 1-Cbz-piperidine-4-carboxylate | C16H21NO4

Ethyl 1-Cbz-piperidine-4-carboxylate

  • Molecular FormulaC16H21NO4
  • Average mass291.342 Da
  • Monoisotopic mass291.147064 Da
  • ChemSpider ID10704291

More details:

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

1,4-Pipéridinedicarboxylate de 1-benzyle et de 4-éthyle [French] [ACD/IUPAC Name]
1,4-Piperidinedicarboxylic acid, 4-ethyl 1-(phenylmethyl) ester [ACD/Index Name]
160809-38-1 [RN]
1-Benzyl 4-ethyl 1,4-piperidinedicarboxylate [ACD/IUPAC Name]
1-Benzyl 4-ethyl piperidine-1,4-dicarboxylate
1-Benzyl-4-ethyl-1,4-piperidindicarboxylat [German] [ACD/IUPAC Name]
Ethyl 1-Cbz-piperidine-4-carboxylate
(2-oxo-1,2-diphenyl-ethyl) acetate
[160809-38-1] [RN]
1-O-benzyl 4-O-ethyl piperidine-1,4-dicarboxylate
More...

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

160809 [DBID]
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: 403.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.0±28.7 °C
Index of Refraction: 1.534
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.38
ACD/KOC (pH 5.5): 969.45
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.38
ACD/KOC (pH 7.4): 969.45
Polar Surface Area: 56 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 249.9±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-005  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  17.48
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9907
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2722
   Biowin6 (MITI Non-Linear Model):   0.2178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2474
 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):  0.0121 Pa (9.08E-005 mm Hg)
  Log Koa (Koawin est  ): 12.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00887 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6582 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2925
      Log Koc:  3.466 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.912 (BCF = 81.66)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.991E+007  hours   (8.295E+005 days)
    Half-Life from Model Lake : 2.172E+008  hours   (9.049E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000377        7.41         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.66            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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