ChemSpider 2D Image | 3,4-Dimethyl-2-nitro-3H-imidazo[4,5-f]quinoline | C12H10N4O2

3,4-Dimethyl-2-nitro-3H-imidazo[4,5-f]quinoline

  • Molecular FormulaC12H10N4O2
  • Average mass242.233 Da
  • Monoisotopic mass242.080383 Da
  • ChemSpider ID111682

More details:






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

132461-40-6 [RN]
3,4-Dimethyl-2-nitro-3H-imidazo[4,5-f]chinolin [German] [ACD/IUPAC Name]
3,4-Diméthyl-2-nitro-3H-imidazo[4,5-f]quinoléine [French] [ACD/IUPAC Name]
3,4-Dimethyl-2-nitro-3H-imidazo[4,5-f]quinoline [ACD/IUPAC Name]
3H-Imidazo[4,5-f]quinoline, 3,4-dimethyl-2-nitro- [ACD/Index Name]
2-Nitro-3,4-dimethylimidazo(4,5-f)quinoline
3,4-Dimethyl-2-nitro-3H-imidazo(4,5-f)quinoline
3,4-Dimethyl-2-nitroimidazo-(4,5-f)quinoline
3,4-dimethyl-2-nitroimidazo[4,5-f]quinoline
3H-Imidazo(4,5-f)quinoline, 3,4-dimethyl-2-nitro-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 502.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.8±27.9 °C
    Index of Refraction: 1.731
    Molar Refractivity: 65.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.27
    ACD/KOC (pH 5.5): 389.98
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.33
    ACD/KOC (pH 7.4): 390.80
    Polar Surface Area: 77 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 164.1±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) =  0.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  608.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  263.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.92E-016  (Modified Grain method)
        Subcooled liquid VP: 7.82E-014 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):  1656
           log Kow used: 0.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5410.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.20E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.711E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.10  (KowWin est)
      Log Kaw used:  -19.309  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.409
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6864
       Biowin2 (Non-Linear Model)     :   0.5329
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5868  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0540
       Biowin6 (MITI Non-Linear Model):   0.0312
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4347
     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):  1.04E-011 Pa (7.82E-014 mm Hg)
      Log Koa (Koawin est  ): 19.409
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.88E+005 
           Octanol/air (Koa) model:  6.3E+006 
       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 =   1.0369 E-12 cm3/molecule-sec
          Half-Life =    10.315 Days (12-hr day; 1.5E6 OH/cm3)
       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    :  1.687E+004
          Log Koc:  4.227 
    
     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: 0.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  7.61E+017  hours   (3.171E+016 days)
        Half-Life from Model Lake : 8.301E+018  hours   (3.459E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       3.43e-007       248          1000       
       Water     45.6            900          1000       
       Soil      54.3            1.8e+003     1000       
       Sediment  0.0886          8.1e+003     0          
         Persistence Time: 984 hr
    
    
    
    
                        

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