ChemSpider 2D Image | 2-Cyano-2-[3-(diisobutylamino)-2-quinoxalinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide | C28H35N5O2

2-Cyano-2-[3-(diisobutylamino)-2-quinoxalinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

  • Molecular FormulaC28H35N5O2
  • Average mass473.610 Da
  • Monoisotopic mass473.279083 Da
  • ChemSpider ID3022234

More details:

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

2-Cyan-2-[3-(diisobutylamino)-2-chinoxalinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-Cyano-2-[3-(diisobutylamino)-2-quinoxalinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-Cyano-2-[3-(diisobutylamino)-2-quinoxalinyl]-N-[2-(4-méthoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-Cyano-2-[3-(diisobutylamino)quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
2-Quinoxalineacetamide, 3-[bis(2-methylpropyl)amino]-α-cyano-N-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
2-{3-[bis(2-methylpropyl)amino]quinoxalin-2-yl}-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
381696-60-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 677.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 363.7±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 140.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    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: 91 Å2
    Polarizability: 55.7±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 414.9±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.94E-012 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):  0.001863
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.995E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -18.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0205
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3390
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1324
 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):  2.59E-010 Pa (1.94E-012 mm Hg)
  Log Koa (Koawin est  ): 24.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+004 
       Octanol/air (Koa) model:  6.73E+011 
   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 = 102.9732 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 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    :  1.123E+006
      Log Koc:  6.051 

 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 = 4.248 (BCF = 1.771e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.309E+016  hours   (2.212E+015 days)
    Half-Life from Model Lake : 5.792E+017  hours   (2.413E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       2.23e-008       2.49         1000       
   Water     0.842           4.32e+003    1000       
   Soil      56              8.64e+003    1000       
   Sediment  43.2            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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