ChemSpider 2D Image | 2-Amino-3-methyl-3,6-dihydro-7H-imidazo[4,5-f]quinolin-7-one | C11H10N4O

2-Amino-3-methyl-3,6-dihydro-7H-imidazo[4,5-f]quinolin-7-one

  • Molecular FormulaC11H10N4O
  • Average mass214.223 Da
  • Monoisotopic mass214.085464 Da
  • ChemSpider ID103097

More details:






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

108043-88-5 [RN]
2-amino-3,6-dihydro-3-methyl-7H-imidazo(4,5-f)quinoline-7-one
2-Amino-3-methyl-3,6-dihydro-7H-imidazo[4,5-f]chinolin-7-on [German] [ACD/IUPAC Name]
2-Amino-3-méthyl-3,6-dihydro-7H-imidazo[4,5-f]quinoléin-7-one [French] [ACD/IUPAC Name]
2-Amino-3-methyl-3,6-dihydro-7H-imidazo[4,5-f]quinolin-7-one [ACD/IUPAC Name]
7H-Imidazo[4,5-f]quinolin-7-one, 2-amino-3,6-dihydro-3-methyl- [ACD/Index Name]
2-Amino-3,6-dihydro-3-methyl-7H-imidazo(4,5,-f)quinoline-7-one
2-Amino-3,6-dihydro-3-methyl-7H-imidazo[4,5-f]quinolin-7-one
2-amino-3-methyl-3H,6H,7H-imidazo[4,5-f]quinolin-7-one
2-amino-3-methyl-6H-imidazo[4,5-f]quinolin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5MNN6P93EM [DBID]
AIDS131366 [DBID]
AIDS-131366 [DBID]
CCRIS 2913 [DBID]
NSC623628 [DBID]
UNII:5MNN6P93EM [DBID]
UNII-5MNN6P93EM [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.789
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.59
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 40.47
Polar Surface Area: 73 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 67.0±7.0 dyne/cm
Molar Volume: 137.6±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-010  (Modified Grain method)
    Subcooled liquid VP: 3.6E-008 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):  8431
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5277.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -13.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6220
   Biowin2 (Non-Linear Model)     :   0.6794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0730
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4271
 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):  4.8E-006 Pa (3.6E-008 mm Hg)
  Log Koa (Koawin est  ): 14.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  99.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.4160 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  837
      Log Koc:  2.923 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+012  hours   (1.053E+011 days)
    Half-Life from Model Lake : 2.758E+013  hours   (1.149E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.59e-007       1.11         1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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