ChemSpider 2D Image | Ethyl cyano{3-[4-(2-furoyl)-1-piperazinyl]-2-quinoxalinyl}acetate | C22H21N5O4

Ethyl cyano{3-[4-(2-furoyl)-1-piperazinyl]-2-quinoxalinyl}acetate

  • Molecular FormulaC22H21N5O4
  • Average mass419.433 Da
  • Monoisotopic mass419.159363 Da
  • ChemSpider ID4297840

More details:

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

2-Quinoxalineacetic acid, α-cyano-3-[4-(2-furanylcarbonyl)-1-piperazinyl]-, ethyl ester [ACD/Index Name]
Cyano{3-[4-(2-furoyl)-1-pipérazinyl]-2-quinoxalinyl}acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl cyano{3-[4-(2-furoyl)-1-piperazinyl]-2-quinoxalinyl}acetate [ACD/IUPAC Name]
Ethyl cyano{3-[4-(2-furoyl)piperazin-1-yl]quinoxalin-2-yl}acetate
Ethyl-cyan{3-[4-(2-furoyl)-1-piperazinyl]-2-chinoxalinyl}acetat [German] [ACD/IUPAC Name]
499185-12-5 [RN]
ethyl 2-cyano-2-(3-(4-(furan-2-carbonyl)piperazin-1-yl)quinoxalin-2-yl)acetate
ethyl 2-cyano-2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]quinoxalin-2-yl]acetate
ethyl cyano{3-[4-(furan-2-ylcarbonyl)piperazin-1-yl]quinoxalin-2-yl}acetate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 635.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.2±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 111.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    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: 113 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 313.1±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-013  (Modified Grain method)
    Subcooled liquid VP: 1.28E-010 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):  117.9
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -19.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0339
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0211  (months      )
   Biowin4 (Primary Survey Model) :   3.3238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0980
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8034
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 20.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  1.71E+008 
   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 = 121.9836 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9305
      Log Koc:  3.969 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.227 (BCF = 1.688)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+018  hours   (9.002E+016 days)
    Half-Life from Model Lake : 2.357E+019  hours   (9.82E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.74e-011       2.1          1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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