ChemSpider 2D Image | 3-Methyl-2-nitro-3H-imidazo(4,5-f)quinoline | C11H8N4O2

3-Methyl-2-nitro-3H-imidazo(4,5-f)quinoline

  • Molecular FormulaC11H8N4O2
  • Average mass228.207 Da
  • Monoisotopic mass228.064728 Da
  • ChemSpider ID2299200

More details:

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

114451-08-0 [RN]
3H-Imidazo[4,5-f]quinoline, 3-methyl-2-nitro- [ACD/Index Name]
3-Methyl-2-nitro-3H-imidazo(4,5-f)quinoline
3-Methyl-2-nitro-3H-imidazo[4,5-f]chinolin [German] [ACD/IUPAC Name]
3-Méthyl-2-nitro-3H-imidazo[4,5-f]quinoléine [French] [ACD/IUPAC Name]
3-Methyl-2-nitro-3H-imidazo[4,5-F]quinoline [ACD/IUPAC Name]
2-nitro-3-methylimidazo (4,5-f)quinoline
2-nitro-3-methylimidazo(4,5-f)quinoline
3H-Imidazo(4,5-f)quinoline, 3-methyl-2-nitro-
3H-Imidazo[4,5-f]quinoline,3-methyl-2-nitro-
More...

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

O8YW0O14FY [DBID]
BRN 5562491 [DBID]
CCRIS 4001 [DBID]
UNII:O8YW0O14FY [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 497.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.8±26.5 °C
    Index of Refraction: 1.758
    Molar Refractivity: 61.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.76
    ACD/KOC (pH 5.5): 227.24
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.76
    ACD/KOC (pH 7.4): 227.36
    Polar Surface Area: 77 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 67.2±7.0 dyne/cm
    Molar Volume: 148.9±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-016  (Modified Grain method)
    Subcooled liquid VP: 1.82E-013 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):  5792
       log Kow used: -0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -19.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6384
   Biowin2 (Non-Linear Model)     :   0.4388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0625
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1583
 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):  2.43E-011 Pa (1.82E-013 mm Hg)
  Log Koa (Koawin est  ): 18.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  1.95E+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 =   0.5636 E-12 cm3/molecule-sec
      Half-Life =    18.978 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    :  1.02E+004
      Log Koc:  4.009 

 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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.132E+017  hours   (3.388E+016 days)
    Half-Life from Model Lake : 8.872E+018  hours   (3.697E+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       1.31e-007       456          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


    Advertisement