ChemSpider 2D Image | Ethyl (2S)-1-benzyl-2-piperidinecarboxylate | C15H21NO2

Ethyl (2S)-1-benzyl-2-piperidinecarboxylate

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID9272062

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-Benzyl-2-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
210533-44-1 [RN]
2-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester, (2S)- [ACD/Index Name]
Ethyl (2S)-1-(phenylmethyl)-2-piperidinecarboxylate
Ethyl (2S)-1-benzyl-2-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-(2S)-1-benzyl-2-piperidincarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 327.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 110.7±16.8 °C
Index of Refraction: 1.533
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.26
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 30.33
ACD/KOC (pH 7.4): 294.70
Polar Surface Area: 30 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 229.9±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000291 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):  600.8
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  520.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.968E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7268
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3618
   Biowin6 (MITI Non-Linear Model):   0.2198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8274
 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):  0.0388 Pa (0.000291 mm Hg)
  Log Koa (Koawin est  ): 8.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-005 
       Octanol/air (Koa) model:  3.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  0.00293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9955 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4224
      Log Koc:  3.626 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.474E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.897  years  
  Kb Half-Life at pH 7:     148.968  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.660 (BCF = 45.75)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4797  hours   (199.9 days)
    Half-Life from Model Lake : 5.247E+004  hours   (2186 days)

 Removal In Wastewater Treatment:
    Total removal:               6.34  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           2.49         1000       
   Water     18.9            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.504           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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