ChemSpider 2D Image | 4,5-Dibromo-2-methylimidazole | C4H4Br2N2

4,5-Dibromo-2-methylimidazole

  • Molecular FormulaC4H4Br2N2
  • Average mass239.896 Da
  • Monoisotopic mass237.874115 Da
  • ChemSpider ID2053783

More details:






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

1H-Imidazole, 4,5-dibromo-2-methyl- [ACD/Index Name]
4,5-Dibrom-2-methyl-1H-imidazol [German] [ACD/IUPAC Name]
4,5-Dibromo-2-methyl-1H-imidazole [ACD/IUPAC Name]
4,5-Dibromo-2-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
4,5-Dibromo-2-methylimidazole
4002-81-7 [RN]
[4002-81-7] [RN]
1-Naphthalenemethanol,2-methoxy-
2,4,5-Tribromoimidazole
2034-22-2 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC02566893 [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 396.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 193.7±22.3 °C
    Index of Refraction: 1.630
    Molar Refractivity: 39.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.46
    ACD/KOC (pH 5.5): 291.22
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.35
    ACD/KOC (pH 7.4): 289.53
    Polar Surface Area: 29 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 109.6±3.0 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) =  2.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  335.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  106.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.66E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000292 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):  246.6
           log Kow used: 2.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  331.65 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.58E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.965E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.39  (KowWin est)
      Log Kaw used:  -4.570  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.960
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4673
       Biowin2 (Non-Linear Model)     :   0.0401
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3222  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3735
       Biowin6 (MITI Non-Linear Model):   0.2519
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4643
     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):  0.0389 Pa (0.000292 mm Hg)
      Log Koa (Koawin est  ): 6.960
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.71E-005 
           Octanol/air (Koa) model:  2.24E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00278 
           Mackay model           :  0.00613 
           Octanol/air (Koa) model:  0.000179 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.1360 E-12 cm3/molecule-sec
          Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.552 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00445 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  42.17
          Log Koc:  1.625 
    
     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 = 1.137 (BCF = 13.71)
           log Kow used: 2.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1380  hours   (57.49 days)
        Half-Life from Model Lake : 1.518E+004  hours   (632.6 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.86  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.72  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.334           7.1          1000       
       Water     24.3            900          1000       
       Soil      75.2            1.8e+003     1000       
       Sediment  0.164           8.1e+003     0          
         Persistence Time: 926 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement