ChemSpider 2D Image | Methyl 2,4-dibromo-1-methyl-1H-imidazole-5-carboxylate | C6H6Br2N2O2

Methyl 2,4-dibromo-1-methyl-1H-imidazole-5-carboxylate

  • Molecular FormulaC6H6Br2N2O2
  • Average mass297.932 Da
  • Monoisotopic mass295.879578 Da
  • ChemSpider ID156632

More details:

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

1H-Imidazole-5-carboxylic acid, 2,4-dibromo-1-methyl-, methyl ester [ACD/Index Name]
2,4-Dibromo-1-méthyl-1H-imidazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2,4-dibromo-1-methyl-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
Methyl-2,4-dibrom-1-methyl-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
120809-55-4 [RN]
1H-Imidazole-5-carboxylicacid, 2,4-dibromo-1-methyl-, methyl ester
2,4-Dibromo-1-methyl-1H-imidazole-5-carboxylic acid methyl ester
Imidazole-4-carboxylic acid, 2,5-dibromo-3-methyl-, methyl ester
methyl 2,5-dibromo-3-methylimidazole-4-carboxylate
METHYL 2,5-DIBROMO-3-METHYL-IMIDAZOLE-4-CARBOXYLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.1±0.1 g/cm3
    Boiling Point: 365.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.6±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 51.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.77
    ACD/KOC (pH 5.5): 203.33
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.77
    ACD/KOC (pH 7.4): 203.33
    Polar Surface Area: 44 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 143.3±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000167 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):  160.1
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  986.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.309E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -5.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5592
   Biowin2 (Non-Linear Model)     :   0.3779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5039
   Biowin6 (MITI Non-Linear Model):   0.3575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8488
 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):  0.0223 Pa (0.000167 mm Hg)
  Log Koa (Koawin est  ): 7.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  1.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00484 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.000972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3536 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.59
      Log Koc:  1.314 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.010 (BCF = 10.24)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+004  hours   (514.2 days)
    Half-Life from Model Lake : 1.348E+005  hours   (5616 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.244           7.06         1000       
   Water     24.5            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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