ChemSpider 2D Image | Cyclohexyl [3-(4-benzyl-1-piperidinyl)-2-quinoxalinyl](cyano)acetate | C29H32N4O2

Cyclohexyl [3-(4-benzyl-1-piperidinyl)-2-quinoxalinyl](cyano)acetate

  • Molecular FormulaC29H32N4O2
  • Average mass468.590 Da
  • Monoisotopic mass468.252533 Da
  • ChemSpider ID2531346

More details:

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

[3-(4-Benzyl-1-pipéridinyl)-2-quinoxalinyl](cyano)acétate de cyclohexyle [French] [ACD/IUPAC Name]
2-Quinoxalineacetic acid, α-cyano-3-[4-(phenylmethyl)-1-piperidinyl]-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl [3-(4-benzyl-1-piperidinyl)-2-quinoxalinyl](cyano)acetate [ACD/IUPAC Name]
Cyclohexyl-[3-(4-benzyl-1-piperidinyl)-2-chinoxalinyl](cyan)acetat [German] [ACD/IUPAC Name]
[3-(4-Benzyl-piperidin-1-yl)-quinoxalin-2-yl]-cyano-acetic acid cyclohexyl ester
843668-64-4 [RN]
cyclohexyl [3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl](cyano)acetate
cyclohexyl 2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
cyclohexyl 2-cyano-2-{3-[4-benzylpiperidyl]quinoxalin-2-yl}acetate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 647.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 345.2±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 135.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 79 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 62.8±5.0 dyne/cm
    Molar Volume: 379.6±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-011 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):  0.0005627
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.794E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -13.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9831
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9138  (months      )
   Biowin4 (Primary Survey Model) :   2.9838  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1405
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7975
 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):  3.73E-009 Pa (2.8E-011 mm Hg)
  Log Koa (Koawin est  ): 20.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  804 
       Octanol/air (Koa) model:  7.11E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1736 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.376E+006
      Log Koc:  6.528 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.244E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.786  years  
  Kb Half-Life at pH 7:      97.857  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.710 (BCF = 5.133e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+012  hours   (5.323E+010 days)
    Half-Life from Model Lake : 1.394E+013  hours   (5.807E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.000129        3.09         1000       
   Water     1.27            1.44e+003    1000       
   Soil      42.9            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.12e+003 hr

    Click to predict properties on the Chemicalize site


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