ChemSpider 2D Image | 2-(4-Methoxyphenyl)-1-(3-methoxypropyl)-1H-imidazo[4,5-b]quinoxaline | C20H20N4O2

2-(4-Methoxyphenyl)-1-(3-methoxypropyl)-1H-imidazo[4,5-b]quinoxaline

  • Molecular FormulaC20H20N4O2
  • Average mass348.398 Da
  • Monoisotopic mass348.158630 Da
  • ChemSpider ID577857

More details:

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

1H-Imidazo[4,5-b]quinoxaline, 2-(4-methoxyphenyl)-1-(3-methoxypropyl)- [ACD/Index Name]
2-(4-Methoxyphenyl)-1-(3-methoxypropyl)-1H-imidazo[4,5-b]chinoxalin [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-1-(3-methoxypropyl)-1H-imidazo[4,5-b]quinoxaline [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-1-(3-méthoxypropyl)-1H-imidazo[4,5-b]quinoxaline [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-3-(3-methoxypropyl)imidazo[4,5-b]quinoxaline
4-methoxy-1-[1-(3-methoxypropyl)imidazo[5,4-b]quinoxalin-2-yl]benzene
846593-59-7 [RN]

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

MLS000040794 [DBID]
SMR000045021 [DBID]
ZINC02343594 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 564.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.0±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 739.77
    ACD/KOC (pH 5.5): 3930.70
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 744.71
    ACD/KOC (pH 7.4): 3956.93
    Polar Surface Area: 62 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 276.6±7.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-012  (Modified Grain method)
    Subcooled liquid VP: 9.98E-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):  1.439
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -11.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3662
   Biowin2 (Non-Linear Model)     :   0.0423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0871
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0878
 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):  1.33E-007 Pa (9.98E-010 mm Hg)
  Log Koa (Koawin est  ): 14.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2284 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3891
      Log Koc:  3.590 

 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 = 1.584 (BCF = 38.4)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.817E+010  hours   (1.174E+009 days)
    Half-Life from Model Lake : 3.073E+011  hours   (1.28E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000422        6.08         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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