ChemSpider 2D Image | 2-(3-Bromophenyl)-1-(2-furylmethyl)-1H-imidazo[4,5-b]quinoxaline | C20H13BrN4O

2-(3-Bromophenyl)-1-(2-furylmethyl)-1H-imidazo[4,5-b]quinoxaline

  • Molecular FormulaC20H13BrN4O
  • Average mass405.247 Da
  • Monoisotopic mass404.027252 Da
  • ChemSpider ID2981990

More details:






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

1H-Imidazo[4,5-b]quinoxaline, 2-(3-bromophenyl)-1-(2-furanylmethyl)- [ACD/Index Name]
2-(3-Bromophenyl)-1-(2-furylmethyl)-1H-imidazo[4,5-b]quinoxaline [ACD/IUPAC Name]
2-(3-Bromophényl)-1-(2-furylméthyl)-1H-imidazo[4,5-b]quinoxaline [French] [ACD/IUPAC Name]
2-(3-Bromphenyl)-1-(2-furylmethyl)-1H-imidazo[4,5-b]chinoxalin [German] [ACD/IUPAC Name]
2-(3-bromophenyl)-1-(furan-2-ylmethyl)-1H-imidazo[4,5-b]quinoxaline
2-(3-Bromo-phenyl)-1-furan-2-ylmethyl-1H-imidazo[4,5-b]quinoxaline
2-(3-bromophenyl)-3-(furan-2-ylmethyl)imidazo[4,5-b]quinoxaline
2-{[2-(3-bromophenyl)imidazo[4,5-b]quinoxalinyl]methyl}furan
799837-39-1 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 618.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.5±34.3 °C
Index of Refraction: 1.748
Molar Refractivity: 104.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4968.67
ACD/KOC (pH 5.5): 15387.43
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4976.43
ACD/KOC (pH 7.4): 15411.46
Polar Surface Area: 57 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 255.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  0.0242
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4443
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1676  (months      )
   Biowin4 (Primary Survey Model) :   3.1095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2920
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2210
 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):  3.15E-008 Pa (2.36E-010 mm Hg)
  Log Koa (Koawin est  ): 15.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.3 
       Octanol/air (Koa) model:  257 
   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 = 113.3025 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.066E+005
      Log Koc:  5.487 

 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 = 2.870 (BCF = 741.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+009  hours   (4.815E+007 days)
    Half-Life from Model Lake : 1.261E+010  hours   (5.252E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.0177          2.27         1000       
   Water     8.56            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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