ChemSpider 2D Image | 2,4-Dibromo-5-methyl-1H-imidazole | C4H4Br2N2

2,4-Dibromo-5-methyl-1H-imidazole

  • Molecular FormulaC4H4Br2N2
  • Average mass239.896 Da
  • Monoisotopic mass237.874115 Da
  • ChemSpider ID536791

More details:

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

1H-Imidazole, 2,4-dibromo-5-methyl- [ACD/Index Name]
1H-imidazole, 2,5-dibromo-4-methyl-
2,4-Dibrom-5-methyl-1H-imidazol [German] [ACD/IUPAC Name]
2,4-Dibromo-5-methyl-1H-imidazole [ACD/IUPAC Name]
2,4-Dibromo-5-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
2,5-Dibromo-4-methyl-1H-imidazole
219814-29-6 [RN]
[219814-29-6] [RN]
1H-IMIDAZOLE,2,5-DIBROMO-4-METHYL-
2,4-dibromo-5-methyl-3H-imidazole
More...

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

CCRIS 4693 [DBID]
ZINC02577852 [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: 343.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.3±25.7 °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: 2.07
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.43
ACD/KOC (pH 5.5): 269.07
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.32
ACD/KOC (pH 7.4): 267.36
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

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