ChemSpider 2D Image | Benzyl 4-carbamoyl-1-piperidinecarboxylate | C14H18N2O3

Benzyl 4-carbamoyl-1-piperidinecarboxylate

  • Molecular FormulaC14H18N2O3
  • Average mass262.304 Da
  • Monoisotopic mass262.131744 Da
  • ChemSpider ID2056453

More details:

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

167757-45-1 [RN]
1-Piperidinecarboxylic acid, 4-(aminocarbonyl)-, phenylmethyl ester [ACD/Index Name]
4-(Aminocarbonyl)-1-piperidinecarboxylic acid phenylmethyl ester
4-Carbamoyl-1-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
benzyl 4-(aminocarbonyl)piperidine-1-carboxylate
BENZYL 4-(AMINOCARBONYL)TETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE
Benzyl 4-carbamoyl-1-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl 4-carbamoylpiperidine-1-carboxylate
Benzyl-4-carbamoyl-1-piperidincarboxylat [German] [ACD/IUPAC Name]
[167757-45-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MLS000326754 [DBID]
SMR000179271 [DBID]
ZINC00158475 [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: 475.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.4±28.4 °C
    Index of Refraction: 1.569
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.19
    ACD/KOC (pH 5.5): 170.35
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.19
    ACD/KOC (pH 7.4): 170.35
    Polar Surface Area: 73 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 214.3±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-008  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  1376
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4637.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -9.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0404
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0917
   Biowin6 (MITI Non-Linear Model):   0.0795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4387
 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):  0.000287 Pa (2.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.274 
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  0.747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4226 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2582
      Log Koc:  3.412 

 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 = 0.352 (BCF = 2.248)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.482E+008  hours   (1.034E+007 days)
    Half-Life from Model Lake : 2.708E+009  hours   (1.128E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       6.82e-005       6.05         1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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