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ChemSpider 2D Image | 4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinamine | C12H11N5

4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinamine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID5021486

More details:






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

2-Pyrimidinamine, 4-(2-methylimidazo[1,2-a]pyridin-3-yl)- [ACD/Index Name]
4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinamine [ACD/IUPAC Name]
4-(2-Méthylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
611239-37-3 [RN]
4-(2-methylimidazo(1,2-a)pyridin-3-yl)-2-pyrimidinamine
4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-pyrimidin-2-ylamine
4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
MFCD00269453
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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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.741
    Molar Refractivity: 65.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.59
    ACD/KOC (pH 5.5): 101.69
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.89
    ACD/KOC (pH 7.4): 108.33
    Polar Surface Area: 69 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 161.1±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) =  1.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  450.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.04E-009  (Modified Grain method)
        Subcooled liquid VP: 4.78E-007 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):  685.5
           log Kow used: 1.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  673.71 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 :   1.30E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.909E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.96  (KowWin est)
      Log Kaw used:  -10.275  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.235
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4612
       Biowin2 (Non-Linear Model)     :   0.1795
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4916  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0249
       Biowin6 (MITI Non-Linear Model):   0.0151
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3861
     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):  6.37E-005 Pa (4.78E-007 mm Hg)
      Log Koa (Koawin est  ): 12.235
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0471 
           Octanol/air (Koa) model:  0.422 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.63 
           Mackay model           :  0.79 
           Octanol/air (Koa) model:  0.971 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  93.9402 E-12 cm3/molecule-sec
          Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.366 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  202
          Log Koc:  2.305 
    
     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 = 0.808 (BCF = 6.431)
           log Kow used: 1.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.759E+008  hours   (2.816E+007 days)
        Half-Life from Model Lake : 7.374E+009  hours   (3.072E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.21  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.12  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       4.24e-005       2.73         1000       
       Water     23.8            900          1000       
       Soil      76.1            1.8e+003     1000       
       Sediment  0.0876          8.1e+003     0          
         Persistence Time: 1.4e+003 hr
    
    
    
    
                        

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