ChemSpider 2D Image | Ethyl 1-benzoyl-4-piperidinecarboxylate | C15H19NO3

Ethyl 1-benzoyl-4-piperidinecarboxylate

  • Molecular FormulaC15H19NO3
  • Average mass261.316 Da
  • Monoisotopic mass261.136505 Da
  • ChemSpider ID642978

More details:

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

136081-74-8 [RN]
1-Benzoyl-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-Benzoyl-piperidine-4-carboxylic acid ethyl ester
4-Piperidinecarboxylic acid, 1-benzoyl-, ethyl ester [ACD/Index Name]
Ethyl 1-benzoyl-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-benzoylpiperidine-4-carboxylate
Ethyl-1-benzoyl-4-piperidincarboxylat [German] [ACD/IUPAC Name]
[136081-74-8] [RN]
1-Benzoyl-4-(ethoxycarbonyl)piperidine
1-Benzoyl-4-(ethoxycarbonyl)piperidine, Phenyl[4-(ethoxycarbonyl)piperidin-1-yl]methanone
More...

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

AG-670/36150005 [DBID]
BAS 03189507 [DBID]
Maybridge3_002242 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 390.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.2±25.9 °C
Index of Refraction: 1.541
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.92
ACD/KOC (pH 5.5): 296.25
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.92
ACD/KOC (pH 7.4): 296.25
Polar Surface Area: 47 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 228.6±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-006  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  364.9
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -8.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1356
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9100  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5873
   Biowin6 (MITI Non-Linear Model):   0.5448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3131
 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):  0.004 Pa (3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00075 
       Octanol/air (Koa) model:  0.0194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0264 
       Mackay model           :  0.0566 
       Octanol/air (Koa) model:  0.608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5954 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  586.6
      Log Koc:  2.768 

 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 = 0.877 (BCF = 7.526)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.72E+007  hours   (1.133E+006 days)
    Half-Life from Model Lake : 2.967E+008  hours   (1.236E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.000338        8.12         1000       
   Water     22.2            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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