ChemSpider 2D Image | Benzyl 4-(2-oxo-1-imidazolidinyl)-1-piperidinecarboxylate | C16H21N3O3

Benzyl 4-(2-oxo-1-imidazolidinyl)-1-piperidinecarboxylate

  • Molecular FormulaC16H21N3O3
  • Average mass303.356 Da
  • Monoisotopic mass303.158295 Da
  • ChemSpider ID15215601

More details:

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

1-Piperidinecarboxylic acid, 4-(2-oxo-1-imidazolidinyl)-, phenylmethyl ester [ACD/Index Name]
4-(2-Oxo-1-imidazolidinyl)-1-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 4-(2-oxo-1-imidazolidinyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl-4-(2-oxo-1-imidazolidinyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
[72349-01-0] [RN]
72349-01-0 [RN]
Benzyl 4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
benzyl4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
benzyloxoimidazolidinylpiperidinecarboxylate
DF-0056
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.4±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.0±29.8 °C
    Index of Refraction: 1.585
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.20
    ACD/KOC (pH 5.5): 266.69
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.20
    ACD/KOC (pH 7.4): 266.69
    Polar Surface Area: 62 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 241.8±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-009  (Modified Grain method)
    Subcooled liquid VP: 3.3E-007 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):  228.4
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  696.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -13.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.8190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1176
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1109
 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):  4.4E-005 Pa (3.3E-007 mm Hg)
  Log Koa (Koawin est  ): 15.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  1.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1493 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5814
      Log Koc:  3.764 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.056E-011  L/mol-sec
  Kb Half-Life at pH 8: 4.344E+008  years  
  Kb Half-Life at pH 7: 4.344E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.843 (BCF = 6.959)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.779E+012  hours   (1.158E+011 days)
    Half-Life from Model Lake : 3.031E+013  hours   (1.263E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       1.57e-008       4.92         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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