ChemSpider 2D Image | 2-(3-Chlorophenyl)-1-pentyl-1H-imidazo[4,5-b]quinoxaline | C20H19ClN4

2-(3-Chlorophenyl)-1-pentyl-1H-imidazo[4,5-b]quinoxaline

  • Molecular FormulaC20H19ClN4
  • Average mass350.845 Da
  • Monoisotopic mass350.129822 Da
  • ChemSpider ID1519093

More details:

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

1H-Imidazo[4,5-b]quinoxaline, 2-(3-chlorophenyl)-1-pentyl- [ACD/Index Name]
2-(3-Chlorophenyl)-1-pentyl-1H-imidazo[4,5-b]quinoxaline [ACD/IUPAC Name]
2-(3-Chlorophényl)-1-pentyl-1H-imidazo[4,5-b]quinoxaline [French] [ACD/IUPAC Name]
2-(3-Chlorphenyl)-1-pentyl-1H-imidazo[4,5-b]chinoxalin [German] [ACD/IUPAC Name]
2-(3-chlorophenyl)-1-pentylimidazo[5,4-b]quinoxaline
2-(3-chlorophenyl)-3-pentylimidazo[4,5-b]quinoxaline
844664-14-8 [RN]

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

ZINC02405474 [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: 552.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.9±32.9 °C
    Index of Refraction: 1.668
    Molar Refractivity: 102.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 6.51
    ACD/BCF (pH 5.5): 52520.78
    ACD/KOC (pH 5.5): 83231.48
    ACD/LogD (pH 7.4): 6.51
    ACD/BCF (pH 7.4): 52565.84
    ACD/KOC (pH 7.4): 83302.88
    Polar Surface Area: 44 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 273.8±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-009 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):  0.01477
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -8.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5065
   Biowin2 (Non-Linear Model)     :   0.1048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0617
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6230
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 13.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2737 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.430 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    :  1.627E+005
      Log Koc:  5.211 

 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 = 3.364 (BCF = 2312)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+007  hours   (6.251E+005 days)
    Half-Life from Model Lake : 1.637E+008  hours   (6.819E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.133           14.9         1000       
   Water     7.6             900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  31.4            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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