ChemSpider 2D Image | 2-Cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(1-piperidinyl)-2-quinoxalinyl]acetamide | C28H33N5O3

2-Cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(1-piperidinyl)-2-quinoxalinyl]acetamide

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID2972117

More details:






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

2-Cyan-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(1-piperidinyl)-2-chinoxalinyl]acetamid [German] [ACD/IUPAC Name]
2-Cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(1-piperidinyl)-2-quinoxalinyl]acetamide [ACD/IUPAC Name]
2-Cyano-N-[2-(3,4-diéthoxyphényl)éthyl]-2-[3-(1-pipéridinyl)-2-quinoxalinyl]acétamide [French] [ACD/IUPAC Name]
2-Quinoxalineacetamide, α-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(1-piperidinyl)- [ACD/Index Name]
2-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
2-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(piperidin-1-yl)quinoxalin-2-yl]acetamide
799836-69-4 [RN]
N-[2-(3,4-diethoxyphenyl)ethyl]-2-cyano-2-(3-piperidylquinoxalin-2-yl)acetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 719.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±3.0 kJ/mol
    Flash Point: 388.6±32.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 139.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    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: 100 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 406.4±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) =  5.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  696.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  304.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.51E-016  (Modified Grain method)
        Subcooled liquid VP: 2.03E-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):  0.008775
           log Kow used: 5.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.46 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.71E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.104E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.53  (KowWin est)
      Log Kaw used:  -19.715  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  25.245
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1458
       Biowin2 (Non-Linear Model)     :   0.9981
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5391  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0822  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0052
       Biowin6 (MITI Non-Linear Model):   0.0058
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8886
     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):  2.71E-011 Pa (2.03E-013 mm Hg)
      Log Koa (Koawin est  ): 25.245
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.11E+005 
           Octanol/air (Koa) model:  4.32E+012 
       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 = 133.3104 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.963 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    :  6.997E+005
          Log Koc:  5.845 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.561 (BCF = 3641)
           log Kow used: 5.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.71E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.745E+018  hours   (1.144E+017 days)
        Half-Life from Model Lake : 2.994E+019  hours   (1.248E+018 days)
    
     Removal In Wastewater Treatment:
        Total removal:              88.65  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    87.90  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       5.86e-009       1.93         1000       
       Water     1.91            4.32e+003    1000       
       Soil      70.2            8.64e+003    1000       
       Sediment  27.9            3.89e+004    0          
         Persistence Time: 1.12e+004 hr
    
    
    
    
                        

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