ChemSpider 2D Image | N,1-Dimethyl-1H-imidazo[4,5-f]quinolin-2-amine | C12H12N4

N,1-Dimethyl-1H-imidazo[4,5-f]quinolin-2-amine

  • Molecular FormulaC12H12N4
  • Average mass212.251 Da
  • Monoisotopic mass212.106201 Da
  • ChemSpider ID131426

More details:

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

1H-Imidazo[4,5-f]quinolin-2-amine, N,1-dimethyl- [ACD/Index Name]
N,1-Dimethyl-1H-imidazo[4,5-f]chinolin-2-amin [German] [ACD/IUPAC Name]
N,1-Diméthyl-1H-imidazo[4,5-f]quinoléin-2-amine [French] [ACD/IUPAC Name]
N,1-Dimethyl-1H-imidazo[4,5-f]quinolin-2-amine [ACD/IUPAC Name]
102408-28-6 [RN]
191021-89-3 [RN]
1H-Imidazo(4,5-f)quinolin-2-amine, N,1-dimethyl-
1H-Imidazo[4,5-f]quinolin-2-amine,N,1-dimethyl-
1-Methyl-2-methylaminoimidazo[4,5-F]quinoline
N,1-Dimethyl-1H-imidazo(4,5-f)quinolin-2-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 416.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.7±26.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 62.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 5.82
    ACD/KOC (pH 5.5): 90.16
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.80
    ACD/KOC (pH 7.4): 260.44
    Polar Surface Area: 43 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 163.4±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) =  2.12
    Log Kow (Exper. database match) =  1.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  81.91
       log Kow used: 1.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.023E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (exp database)
  Log Kaw used:  -10.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4127
   Biowin2 (Non-Linear Model)     :   0.1287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0351
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0780
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 12.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1560 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4857
      Log Koc:  3.686 

 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 = 0.701 (BCF = 5.028)
       log Kow used: 1.82 (expkow database)

 Volatilization from Water:
    Henry LC:  7.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.101E+009  hours   (4.586E+007 days)
    Half-Life from Model Lake : 1.201E+010  hours   (5.003E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.03e-005       5.69         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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