ChemSpider 2D Image | 2-Azido-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline | C12H11N7

2-Azido-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline

  • Molecular FormulaC12H11N7
  • Average mass253.263 Da
  • Monoisotopic mass253.107590 Da
  • ChemSpider ID3310019

More details:

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

210100-58-6 [RN]
2-Azido-3,4,8-trimethyl-3H-imidazo[4,5-f]chinoxalin [German] [ACD/IUPAC Name]
2-Azido-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline [ACD/IUPAC Name]
2-Azido-3,4,8-triméthyl-3H-imidazo[4,5-f]quinoxaline [French] [ACD/IUPAC Name]
3H-Imidazo[4,5-f]quinoxaline, 2-azido-3,4,8-trimethyl- [ACD/Index Name]
1215752-55-8 [RN]
2-Azido-3,4,8-trimethyl-3-H-imidazo[4,5-f]quinoxaline
2-azido-3,4,8-trimethyl-3h-imidazo[4,5-f]quinoxaline-d3
2-azido-3,4,8-trimethylimidazo[4,5-f]quinoxaline
2-AZIDO-4,8-DIMEIQX
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.21
ACD/KOC (pH 5.5): 330.50
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.21
ACD/KOC (pH 7.4): 330.50
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-011 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):  1.621e+005
       log Kow used: -4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  896.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.667E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.35  (KowWin est)
  Log Kaw used:  -16.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7358
   Biowin2 (Non-Linear Model)     :   0.6346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0462
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6156
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 11.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9091 E-12 cm3/molecule-sec
      Half-Life =     5.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.232 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    :  30.46
      Log Koc:  1.484 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.13E+014  hours   (2.137E+013 days)
    Half-Life from Model Lake : 5.596E+015  hours   (2.332E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.63e-006       134          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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