ChemSpider 2D Image | Ethyl (1-benzyl-2-piperidinyl)acetate | C16H23NO2

Ethyl (1-benzyl-2-piperidinyl)acetate

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID9065920

More details:






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

(1-Benzyl-2-pipéridinyl)acétate d'éthyle [French] [ACD/IUPAC Name]
122059-35-2 [RN]
2-Piperidineacetic acid, 1-(phenylmethyl)-, ethyl ester [ACD/Index Name]
Ethyl (1-benzyl-2-piperidinyl)acetate [ACD/IUPAC Name]
Ethyl (1-benzylpiperidin-2-yl)acetate
ethyl 2-(1-benzylpiperidin-2-yl)acetate
Ethyl-(1-benzyl-2-piperidinyl)acetat [German] [ACD/IUPAC Name]
[122059-35-2] [RN]
1-(phenylmethyl)-2-Piperidineacetic acid ethyl ester
61296-22-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 342.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 113.4±9.6 °C
    Index of Refraction: 1.522
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.35
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 3.85
    ACD/KOC (pH 7.4): 33.16
    Polar Surface Area: 30 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 39.0±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) =  3.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  347.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  107.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.34E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000152 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):  191.1
           log Kow used: 3.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  159.62 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 :   1.28E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.211E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.56  (KowWin est)
      Log Kaw used:  -6.281  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.841
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7201
       Biowin2 (Non-Linear Model)     :   0.9504
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5290  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4165  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3695
       Biowin6 (MITI Non-Linear Model):   0.2241
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8014
     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):  0.0203 Pa (0.000152 mm Hg)
      Log Koa (Koawin est  ): 9.841
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000148 
           Octanol/air (Koa) model:  0.0017 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00532 
           Mackay model           :  0.0117 
           Octanol/air (Koa) model:  0.12 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 123.7680 E-12 cm3/molecule-sec
          Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.037 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7633
          Log Koc:  3.883 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.303  years  
      Kb Half-Life at pH 7:      13.034  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.039 (BCF = 109.3)
           log Kow used: 3.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.395E+004  hours   (3081 days)
        Half-Life from Model Lake : 8.069E+005  hours   (3.362E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.47  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.27  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       0.0462          2.07         1000       
       Water     14.8            900          1000       
       Soil      83.9            1.8e+003     1000       
       Sediment  1.24            8.1e+003     0          
         Persistence Time: 1.34e+003 hr
    
    
    
    
                        

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