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-
More...

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




                    

Click to predict properties on the Chemicalize site






Advertisement