ChemSpider 2D Image | Ethyl 1-(4-cyanophenyl)-4-piperidinecarboxylate | C15H18N2O2

Ethyl 1-(4-cyanophenyl)-4-piperidinecarboxylate

  • Molecular FormulaC15H18N2O2
  • Average mass258.316 Da
  • Monoisotopic mass258.136841 Da
  • ChemSpider ID2059866

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

1-(4-Cyanophényl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
352018-90-7 [RN]
4-Piperidinecarboxylic acid, 1-(4-cyanophenyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-cyanophenyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate
Ethyl-1-(4-cyanphenyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
[352018-90-7] [RN]
Ethyl 1-(4-cyanophenyl)-4-piperidinecarboxylate; 1-(4-Cyanophenyl)-4-piperidinecarboxylic acid ethyl ester
Ethyl 1-(cyanophenyl)-4-piperidinecarboxylate
ethyl-1-(4-cyanophenyl)piperidine-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SDCCGMLS-0066156.P001 [DBID]
ZINC00161791 [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: 415.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 205.0±27.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 72.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.66
    ACD/KOC (pH 5.5): 897.12
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.67
    ACD/KOC (pH 7.4): 897.20
    Polar Surface Area: 53 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 50.0±5.0 dyne/cm
    Molar Volume: 222.7±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-006  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  29.46
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.257E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -6.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9005
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4482
   Biowin6 (MITI Non-Linear Model):   0.2067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9428
 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):  0.00555 Pa (4.16E-005 mm Hg)
  Log Koa (Koawin est  ): 9.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000541 
       Octanol/air (Koa) model:  0.00244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6431 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  302.2
      Log Koc:  2.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.638 (BCF = 43.48)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.485E+005  hours   (1.452E+004 days)
    Half-Life from Model Lake : 3.802E+006  hours   (1.584E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0191          4.88         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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