ChemSpider 2D Image | Benzyl 4-(2-ethoxy-2-oxoethylidene)-1-piperidinecarboxylate | C17H21NO4

Benzyl 4-(2-ethoxy-2-oxoethylidene)-1-piperidinecarboxylate

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID10406688

More details:






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

1-Piperidinecarboxylic acid, 4-(2-ethoxy-2-oxoethylidene)-, phenylmethyl ester [ACD/Index Name]
4-(2-Éthoxy-2-oxoéthylidène)-1-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
82244-11-9 [RN]
Benzyl 4-(2-ethoxy-2-oxoethylidene)-1-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
Benzyl-4-(2-ethoxy-2-oxoethyliden)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
[82244-11-9] [RN]
4-Cyanopyrimidine
Benzyl4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
BENZYL-4-(2-ETHOXY-2-OXOETHYLIDENE)PIPERIDINE-1-CARBOXYLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 433.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.8±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.07
    ACD/KOC (pH 5.5): 1084.46
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.07
    ACD/KOC (pH 7.4): 1084.46
    Polar Surface Area: 56 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 249.5±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) =  3.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  373.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  93.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.89E-006  (Modified Grain method)
        Subcooled liquid VP: 3.66E-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):  6.699
           log Kow used: 3.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  33.361 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.69E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.701E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.80  (KowWin est)
      Log Kaw used:  -8.821  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.621
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9849
       Biowin2 (Non-Linear Model)     :   0.9963
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6443  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8375  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2302
       Biowin6 (MITI Non-Linear Model):   0.1874
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1345
     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):  0.00488 Pa (3.66E-005 mm Hg)
      Log Koa (Koawin est  ): 12.621
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000615 
           Octanol/air (Koa) model:  1.03 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0217 
           Mackay model           :  0.0469 
           Octanol/air (Koa) model:  0.988 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  63.6349 E-12 cm3/molecule-sec
          Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.017 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0343 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5285
          Log Koc:  3.723 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
      Kb Half-Life at pH 8:       3.521  years  
      Kb Half-Life at pH 7:      35.212  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.224 (BCF = 167.7)
           log Kow used: 3.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.764E+007  hours   (1.151E+006 days)
        Half-Life from Model Lake : 3.015E+008  hours   (1.256E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              21.84  percent
        Total biodegradation:        0.25  percent
        Total sludge adsorption:    21.58  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       0.000275        1.94         1000       
       Water     11.2            900          1000       
       Soil      87.1            1.8e+003     1000       
       Sediment  1.65            8.1e+003     0          
         Persistence Time: 1.86e+003 hr
    
    
    
    
                        

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