ChemSpider 2D Image | N-Hydroxy-3,8-dimethyl-3H-imidazo[4,5-f]quinolin-2-amine | C12H12N4O

N-Hydroxy-3,8-dimethyl-3H-imidazo[4,5-f]quinolin-2-amine

  • Molecular FormulaC12H12N4O
  • Average mass228.250 Da
  • Monoisotopic mass228.101105 Da
  • ChemSpider ID112493

More details:

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

142038-28-6 [RN]
3H-Imidazo[4,5-f]quinolin-2-amine, N-hydroxy-3,8-dimethyl- [ACD/Index Name]
N-Hydroxy-3,8-dimethyl-3H-imidazo[4,5-f]chinolin-2-amin [German] [ACD/IUPAC Name]
N-Hydroxy-3,8-diméthyl-3H-imidazo[4,5-f]quinoléin-2-amine [French] [ACD/IUPAC Name]
N-Hydroxy-3,8-dimethyl-3H-imidazo[4,5-f]quinolin-2-amine [ACD/IUPAC Name]
2H-Imidazo(4,5-f)quinolin-2-one, 1,3-dihydro-3,8-dimethyl-, oxime
N-{3,8-DIMETHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-YL}HYDROXYLAMINE
N-{3,8-DIMETHYLIMIDAZO[4,5-F]QUINOLIN-2-YL}HYDROXYLAMINE
N-HYDROXY-2-AMINO-3,8-DIMETHYLIMIDAZO[4,5-F]QUINOXALINE
OH-Me-Iqx

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

Density: 1.4±0.1 g/cm3
Boiling Point: 496.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 254.1±26.5 °C
Index of Refraction: 1.725
Molar Refractivity: 63.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 5.73
ACD/KOC (pH 5.5): 111.00
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.45
ACD/KOC (pH 7.4): 144.37
Polar Surface Area: 63 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 160.7±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-011  (Modified Grain method)
    Subcooled liquid VP: 1.82E-009 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):  40.51
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.061E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -13.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6935
   Biowin2 (Non-Linear Model)     :   0.5853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1078
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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-007 Pa (1.82E-009 mm Hg)
  Log Koa (Koawin est  ): 15.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6920 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.047E+004
      Log Koc:  4.020 

 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 = 0.901 (BCF = 7.954)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+012  hours   (4.719E+010 days)
    Half-Life from Model Lake : 1.236E+013  hours   (5.148E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       4.66e-006       11.8         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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