ChemSpider 2D Image | Methyl (2R)-[(2S)-1-benzyl-2-piperidinyl](phenyl)acetate | C21H25NO2

Methyl (2R)-[(2S)-1-benzyl-2-piperidinyl](phenyl)acetate

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID8957499

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-[(2S)-1-Benzyl-2-pipéridinyl](phényl)acétate de méthyle [French] [ACD/IUPAC Name]
2-Piperidineacetic acid, α-phenyl-1-(phenylmethyl)-, methyl ester, (αR,2S)- [ACD/Index Name]
Methyl (2R)-[(2S)-1-benzyl-2-piperidinyl](phenyl)acetate [ACD/IUPAC Name]
Methyl-(2R)-[(2S)-1-benzyl-2-piperidinyl](phenyl)acetat [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: 423.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 133.0±11.0 °C
Index of Refraction: 1.573
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 11.07
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 89.71
ACD/KOC (pH 7.4): 358.55
Polar Surface Area: 30 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 291.4±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4.01E-006 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):  8.821
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1866 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 :   7.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -7.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8733
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1173
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1937
 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):  0.000535 Pa (4.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  0.388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3334 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.629E+005
      Log Koc:  5.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.919 (BCF = 829.6)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+006  hours   (5.654E+004 days)
    Half-Life from Model Lake :  1.48E+007  hours   (6.168E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.00585         2.02         1000       
   Water     9.76            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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