ChemSpider 2D Image | 3-Methyl-3H-imidazo[4,5-h]isoquinolin-2-amine | C11H10N4

3-Methyl-3H-imidazo[4,5-h]isoquinolin-2-amine

  • Molecular FormulaC11H10N4
  • Average mass198.224 Da
  • Monoisotopic mass198.090546 Da
  • ChemSpider ID136233

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

147293-14-9 [RN]
3H-Imidazo[4,5-h]isoquinolin-2-amine, 3-methyl- [ACD/Index Name]
3-Methyl-3H-imidazo[4,5-h]isochinolin-2-amin [German] [ACD/IUPAC Name]
3-Méthyl-3H-imidazo[4,5-h]isoquinoléin-2-amine [French] [ACD/IUPAC Name]
3-Methyl-3H-imidazo[4,5-h]isoquinolin-2-amine [ACD/IUPAC Name]
27462-57-3 [RN]
2-Amino-3-methyl-3H-imidazo(4,5-h)isoquinoline
2-Amino-3-methyl-3H-imidazo[4,5-h]isoquinoline
3H-Imidazo(4,5-h)isoquinolin-2-amine, 3-methyl-
3H-Imidazo[4,5-h]isoquinolin-2-amine, 3-methyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 6828 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 476.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.2±26.5 °C
    Index of Refraction: 1.754
    Molar Refractivity: 57.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.05
    ACD/KOC (pH 5.5): 63.64
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.96
    ACD/KOC (pH 7.4): 124.43
    Polar Surface Area: 57 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 140.3±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-008  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  157
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2573e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.320E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -10.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4194
   Biowin2 (Non-Linear Model)     :   0.1528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0062
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  0.000275 Pa (2.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.283 
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5515 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3346
      Log Koc:  3.525 

 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 = 0.512 (BCF = 3.251)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.335E+009  hours   (9.73E+007 days)
    Half-Life from Model Lake : 2.547E+010  hours   (1.061E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       6e-006          2.32         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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