ChemSpider 2D Image | Ethyl 4-cyano-1-piperidinecarboxylate | C9H14N2O2

Ethyl 4-cyano-1-piperidinecarboxylate

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID3276046

More details:

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

182808-28-2 [RN]
1-Piperidinecarboxylic acid, 4-cyano-, ethyl ester [ACD/Index Name]
4-Cyano-1-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-cyano-1-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 4-cyanopiperidine-1-carboxylate
Ethyl-4-cyan-1-piperidincarboxylat [German] [ACD/IUPAC Name]
1-Piperidinecarboxylic acid, 4-cyano-, ethyl ester (9CI)
1-PIPERIDINECARBOXYLICACID, 4-CYANO-, ETHYL ESTER
4-Cyano-1-piperidinecarboxylic acid ethyl ester
4-Cyano-N-(ethoxycarbonyl)piperidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 311.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 142.3±25.9 °C
    Index of Refraction: 1.491
    Molar Refractivity: 47.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.87
    ACD/KOC (pH 5.5): 108.13
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.87
    ACD/KOC (pH 7.4): 108.13
    Polar Surface Area: 53 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 43.8±5.0 dyne/cm
    Molar Volume: 163.3±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    Subcooled liquid VP: 0.00316 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):  2947
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.193E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0473
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3394
   Biowin6 (MITI Non-Linear Model):   0.3065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3419
 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):  0.421 Pa (0.00316 mm Hg)
  Log Koa (Koawin est  ): 9.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-006 
       Octanol/air (Koa) model:  0.000822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000257 
       Mackay model           :  0.000569 
       Octanol/air (Koa) model:  0.0617 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9665 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.06
      Log Koc:  1.964 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.198 (BCF = 1.576)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.318E+006  hours   (3.049E+005 days)
    Half-Life from Model Lake : 7.983E+007  hours   (3.326E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00135         9.18         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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