ChemSpider 2D Image | Ethyl 1-(4-acetoxybenzoyl)-3-piperidinecarboxylate | C17H21NO5

Ethyl 1-(4-acetoxybenzoyl)-3-piperidinecarboxylate

  • Molecular FormulaC17H21NO5
  • Average mass319.352 Da
  • Monoisotopic mass319.141968 Da
  • ChemSpider ID2177973

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

1-(4-Acétoxybenzoyl)-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(4-Acetoxy-benzoyl)-piperidine-3-carboxylic acid ethyl ester
3-Piperidinecarboxylic acid, 1-[4-(acetyloxy)benzoyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-acetoxybenzoyl)-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-(4-acetoxybenzoyl)piperidine-3-carboxylate
ethyl 1-[4-(acetyloxy)benzoyl]piperidine-3-carboxylate
Ethyl-1-(4-acetoxybenzoyl)-3-piperidincarboxylat [German] [ACD/IUPAC Name]
349624-73-3 [RN]
4-{[3-(ethoxycarbonyl)piperidyl]carbonyl}phenyl acetate
ethyl 1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033295 [DBID]
MLS000111158 [DBID]
SMR000107084 [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: 464.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.5±27.3 °C
    Index of Refraction: 1.537
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.86
    ACD/KOC (pH 5.5): 273.94
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.86
    ACD/KOC (pH 7.4): 273.94
    Polar Surface Area: 73 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 266.3±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-007  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  372.5
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.370E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -10.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1540
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7196  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0503  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7506
   Biowin6 (MITI Non-Linear Model):   0.7005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3436
 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):  0.000649 Pa (4.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00462 
       Octanol/air (Koa) model:  0.625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6933 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257
      Log Koc:  2.410 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.682E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.179  days   
  Kb Half-Life at pH 7:      21.787  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.566 (BCF = 3.682)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.497E+009  hours   (1.04E+008 days)
    Half-Life from Model Lake : 2.724E+010  hours   (1.135E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       5.45e-006       8.1          1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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