ChemSpider 2D Image | 2-Cyano-2-[3-(diisobutylamino)-2-quinoxalinyl]-N-(4-methoxybenzyl)acetamide | C27H33N5O2

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

  • Molecular FormulaC27H33N5O2
  • Average mass459.583 Da
  • Monoisotopic mass459.263428 Da
  • ChemSpider ID3002105

More details:

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

2-Cyan-2-[3-(diisobutylamino)-2-chinoxalinyl]-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-Cyano-2-[3-(diisobutylamino)-2-quinoxalinyl]-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-Cyano-2-[3-(diisobutylamino)-2-quinoxalinyl]-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
2-Cyano-2-[3-(diisobutylamino)quinoxalin-2-yl]-N-(4-methoxybenzyl)acetamide
2-Quinoxalineacetamide, 3-[bis(2-methylpropyl)amino]-α-cyano-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]acetamide
2-{3-[bis(2-methylpropyl)amino]quinoxalin-2-yl}-2-cyano-N-(4-methoxybenzyl)acetamide
380541-36-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 668.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 135.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    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: 53.8±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 398.4±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-015  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  0.006009
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.716E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -18.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9725
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3466
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0439
 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):  5.25E-010 Pa (3.94E-012 mm Hg)
  Log Koa (Koawin est  ): 24.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E+003 
       Octanol/air (Koa) model:  2.89E+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 = 100.9436 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    :  6.091E+005
      Log Koc:  5.785 

 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 = 3.870 (BCF = 7416)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.935E+016  hours   (2.889E+015 days)
    Half-Life from Model Lake : 7.565E+017  hours   (3.152E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       8.8e-009        2.54         1000       
   Water     1.27            4.32e+003    1000       
   Soil      61.6            8.64e+003    1000       
   Sediment  37.1            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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