ChemSpider 2D Image | Benzyl 4-(3-ethoxy-3-oxopropanoyl)-1-piperidinecarboxylate | C18H23NO5

Benzyl 4-(3-ethoxy-3-oxopropanoyl)-1-piperidinecarboxylate

  • Molecular FormulaC18H23NO5
  • Average mass333.379 Da
  • Monoisotopic mass333.157623 Da
  • ChemSpider ID8624902

More details:

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

167414-75-7 [RN]
4-(3-Éthoxy-3-oxopropanoyl)-1-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
4-Piperidinepropanoic acid, β-oxo-1-[(phenylmethoxy)carbonyl]-, ethyl ester [ACD/Index Name]
Benzyl 4-(3-ethoxy-3-oxopropanoyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
Benzyl-4-(3-ethoxy-3-oxopropanoyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
(4-(Pyridin-3-yl)phenyl)boronic acid
[167414-75-7] [RN]
2-Hydroxy-3-phenyl-propanoic acid, methyl ester
38711-20-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 461.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.1±28.7 °C
    Index of Refraction: 1.533
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.80
    ACD/KOC (pH 5.5): 849.57
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.71
    ACD/KOC (pH 7.4): 848.71
    Polar Surface Area: 73 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 280.1±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-007  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  80.65
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -11.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9775
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3143
   Biowin6 (MITI Non-Linear Model):   0.2263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1185
 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):  0.000952 Pa (7.14E-006 mm Hg)
  Log Koa (Koawin est  ): 14.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00315 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3015 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  911.1
      Log Koc:  2.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.090 (BCF = 12.3)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.163E+010  hours   (1.318E+009 days)
    Half-Life from Model Lake :  3.45E+011  hours   (1.438E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       3.3e-007        6.07         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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