ChemSpider 2D Image | Benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-1-piperidinecarboxylate | C17H22N2O5

Benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-1-piperidinecarboxylate

  • Molecular FormulaC17H22N2O5
  • Average mass334.367 Da
  • Monoisotopic mass334.152863 Da
  • ChemSpider ID3004445

More details:

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

1-Piperidinecarboxylic acid, 4-[[(2-methoxy-2-oxoethyl)amino]carbonyl]-, phenylmethyl ester [ACD/Index Name]
4-[(2-Méthoxy-2-oxoéthyl)carbamoyl]-1-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
477870-13-6 [RN]
Benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-1-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl-4-[(2-methoxy-2-oxoethyl)carbamoyl]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
Phenylmethyl 4-[[(2-methoxy-2-oxoethyl)amino]carbonyl]-1-piperidinecarboxylate
BENZYL 4-(((2-METHOXY-2-OXOETHYL)AMINO)CARBONYL)TETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE
benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
benzyl 4-{[(2-methoxy-2-oxoethyl)amino]carbonyl}tetrahydro-1(2H)-pyridinecarboxylate
MFCD02082496 [MDL number]

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

MLS000326883 [DBID]
SMR000179464 [DBID]
ZINC04085159 [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: 520.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.6±30.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.41
    ACD/KOC (pH 5.5): 159.77
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.41
    ACD/KOC (pH 7.4): 159.77
    Polar Surface Area: 85 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 272.4±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-009  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  193.6
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4563.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -10.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1803
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9982  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2708
   Biowin6 (MITI Non-Linear Model):   0.1632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3204
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 12.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3274 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1870
      Log Koc:  3.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.217E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.181  days   
  Kb Half-Life at pH 7:       0.991  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.742 (BCF = 5.518)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+009  hours   (1.118E+008 days)
    Half-Life from Model Lake : 2.927E+010  hours   (1.22E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.47e-005       5.42         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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