ChemSpider 2D Image | Ethyl 1-(3-{1-cyano-2-[(4-methoxybenzyl)amino]-2-oxoethyl}-2-quinoxalinyl)-4-piperidinecarboxylate | C27H29N5O4

Ethyl 1-(3-{1-cyano-2-[(4-methoxybenzyl)amino]-2-oxoethyl}-2-quinoxalinyl)-4-piperidinecarboxylate

  • Molecular FormulaC27H29N5O4
  • Average mass487.550 Da
  • Monoisotopic mass487.221954 Da
  • ChemSpider ID3044587

More details:

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

1-(3-{1-Cyano-2-[(4-méthoxybenzyl)amino]-2-oxoéthyl}-2-quinoxalinyl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[3-[1-cyano-2-[[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-quinoxalinyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-(3-{1-cyano-2-[(4-methoxybenzyl)amino]-2-oxoethyl}-2-quinoxalinyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-(3-{1-cyano-2-[(4-methoxybenzyl)amino]-2-oxoethyl}quinoxalin-2-yl)piperidine-4-carboxylate
Ethyl-1-(3-{1-cyan-2-[(4-methoxybenzyl)amino]-2-oxoethyl}-2-chinoxalinyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
380866-57-9 [RN]
ethyl 1-(3-(1-cyano-2-((4-methoxybenzyl)amino)-2-oxoethyl)quinoxalin-2-yl)piperidine-4-carboxylate
ethyl 1-[3-[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 724.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 391.7±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 134.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    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: 117 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 387.0±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-016  (Modified Grain method)
    Subcooled liquid VP: 2.13E-013 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):  0.07331
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  386.57 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-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -21.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1334
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8124  (months      )
   Biowin4 (Primary Survey Model) :   3.3026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0559
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7682
 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):  2.84E-011 Pa (2.13E-013 mm Hg)
  Log Koa (Koawin est  ): 25.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+005 
       Octanol/air (Koa) model:  1.57E+013 
   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 = 100.8997 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 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    :  1.326E+005
      Log Koc:  5.123 

 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 = 2.730 (BCF = 537.3)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+020  hours   (4.988E+018 days)
    Half-Life from Model Lake : 1.306E+021  hours   (5.441E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       4.65e-010       2.54         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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