ChemSpider 2D Image | 3-Methyl-3H-imidazo[4,5-f]quinolin-9-ol | C11H9N3O

3-Methyl-3H-imidazo[4,5-f]quinolin-9-ol

  • Molecular FormulaC11H9N3O
  • Average mass199.209 Da
  • Monoisotopic mass199.074554 Da
  • ChemSpider ID128916

More details:

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

3H-Imidazo[4,5-f]quinolin-9-ol, 3-methyl- [ACD/Index Name]
3-Methyl-3H-imidazo[4,5-f]chinolin-9-ol [German] [ACD/IUPAC Name]
3-Méthyl-3H-imidazo[4,5-f]quinoléin-9-ol [French] [ACD/IUPAC Name]
3-methyl-3H-imidazo[4,5-f]quinolin-9(6H)-one
3-Methyl-3H-imidazo[4,5-f]quinolin-9-ol [ACD/IUPAC Name]
82723-49-7 [RN]
90279-19-9 [RN]
3H-Imidazo(4,5-f)quinolin-9-ol, 3-methyl-
3h-imidazo[4,5-f]quinolin-9-ol,3-methyl-
3H-Imidazo[4,5-f]quinolin-9-ol,3-methyl-(9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 462.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 233.2±29.6 °C
Index of Refraction: 1.732
Molar Refractivity: 56.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.05
Polar Surface Area: 51 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 140.8±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-007  (Modified Grain method)
    Subcooled liquid VP: 4.33E-006 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):  5256
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5687.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.732E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -9.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4258
   Biowin2 (Non-Linear Model)     :   0.1015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1170
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3465
 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):  0.000577 Pa (4.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0052 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.588 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.5028 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.1
      Log Koc:  2.153 

 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 = -0.707 (BCF = 0.1965)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+008  hours   (8.523E+006 days)
    Half-Life from Model Lake : 2.231E+009  hours   (9.297E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.39e-005       1.81         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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