ChemSpider 2D Image | Ethyl 1-benzyl-4-cyano-4-piperidinecarboxylate | C16H20N2O2

Ethyl 1-benzyl-4-cyano-4-piperidinecarboxylate

  • Molecular FormulaC16H20N2O2
  • Average mass272.342 Da
  • Monoisotopic mass272.152466 Da
  • ChemSpider ID15812015

More details:

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

123730-67-6 [RN]
1-Benzyl-4-cyano-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 4-cyano-1-(phenylmethyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-benzyl-4-cyano-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-benzyl-4-cyanopiperidine-4-carboxylate
Ethyl 4-cyano-1-(phenylmethyl)-4-piperidinecarboxylate
Ethyl-1-benzyl-4-cyan-4-piperidincarboxylat [German] [ACD/IUPAC Name]
[123730-67-6] [RN]
1-Benzyl-4-cyano-4-piperidinecarboxylic acid ethyl ester
1-Benzyl-4-Cyano-4-Piperidinecarboxylic Acid Ethyl Ester(WX665042)
More...

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: 1.1±0.1 g/cm3
    Boiling Point: 395.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.7±27.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 76.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 12.20
    ACD/KOC (pH 5.5): 148.71
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 38.93
    ACD/KOC (pH 7.4): 474.75
    Polar Surface Area: 53 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 48.8±5.0 dyne/cm
    Molar Volume: 239.2±5.0 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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  1348
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3277.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.765E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -9.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2102  (months      )
   Biowin4 (Primary Survey Model) :   3.1820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.2269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2011
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3871 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2380
      Log Koc:  3.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.979 (BCF = 9.518)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.422E+008  hours   (1.009E+007 days)
    Half-Life from Model Lake : 2.642E+009  hours   (1.101E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       2.78e-005       2.44         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.098           1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement