ChemSpider 2D Image | 1H-Imidazol-1-yl(1-methyl-1H-indazol-3-yl)methanone | C12H10N4O

1H-Imidazol-1-yl(1-methyl-1H-indazol-3-yl)methanone

  • Molecular FormulaC12H10N4O
  • Average mass226.234 Da
  • Monoisotopic mass226.085464 Da
  • ChemSpider ID8998410

More details:






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

148672-80-4 [RN]
1H-Imidazol-1-yl(1-methyl-1H-indazol-3-yl)methanon [German] [ACD/IUPAC Name]
1H-Imidazol-1-yl(1-methyl-1H-indazol-3-yl)methanone [ACD/IUPAC Name]
1H-Imidazol-1-yl(1-méthyl-1H-indazol-3-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, 1H-imidazol-1-yl(1-methyl-1H-indazol-3-yl)- [ACD/Index Name]
(1H-Imidazol-1-yl)(1-methyl-1H-indazol-3-yl)methanone
[148672-80-4] [RN]
1H-Imidazole, 1-[(1-methyl-1H-indazol-3-yl)carbonyl]-
3-(1H-Imidazol-1-ylcarbonyl)-1-methyl-1H-indazole
3-(1H-imidazole-1-carbonyl)-1-methyl-1H-indazole
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 451.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.1±26.5 °C
    Index of Refraction: 1.701
    Molar Refractivity: 64.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.78
    ACD/KOC (pH 5.5): 106.64
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.78
    ACD/KOC (pH 7.4): 106.73
    Polar Surface Area: 53 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 167.7±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) =  1.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  420.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  174.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.37E-008  (Modified Grain method)
        Subcooled liquid VP: 2.64E-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):  2418
           log Kow used: 1.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2615.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.78E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.073E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.31  (KowWin est)
      Log Kaw used:  -7.709  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.019
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6398
       Biowin2 (Non-Linear Model)     :   0.4492
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6992  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0970
       Biowin6 (MITI Non-Linear Model):   0.0413
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0885
     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):  0.000352 Pa (2.64E-006 mm Hg)
      Log Koa (Koawin est  ): 9.019
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00852 
           Octanol/air (Koa) model:  0.000256 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.235 
           Mackay model           :  0.405 
           Octanol/air (Koa) model:  0.0201 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  68.9533 E-12 cm3/molecule-sec
          Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.861 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  77.84
          Log Koc:  1.891 
    
     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 = 0.310 (BCF = 2.041)
           log Kow used: 1.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.842E+006  hours   (7.676E+004 days)
        Half-Life from Model Lake :  2.01E+007  hours   (8.374E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  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       0.00786         3.72         1000       
       Water     36.6            900          1000       
       Soil      63.4            1.8e+003     1000       
       Sediment  0.0845          8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement