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ChemSpider 2D Image | 4-Bromo-2-methyl-1H-imidazole | C4H5BrN2

4-Bromo-2-methyl-1H-imidazole

  • Molecular FormulaC4H5BrN2
  • Average mass161.000 Da
  • Monoisotopic mass159.963608 Da
  • ChemSpider ID2053689

More details:

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

16265-11-5 [RN]
1H-Imidazole, 4-bromo-2-methyl- [ACD/Index Name]
4-Brom-2-methyl-1H-imidazol [German] [ACD/IUPAC Name]
4-Bromo-2-methyl-1H-imidazole [ACD/IUPAC Name]
4-Bromo-2-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
5-Bromo-2-methyl-1H-imidazole
T5M CNJ B1 DE [WLN]
[16265-11-5] [RN]
123845-05-6 [RN]
4-Bromo-2-Methyl-1H-Imidazole (en)
More...

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

MFCD03411959 [DBID]
CCRIS 4693 [DBID]
ZINC02529806 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 333.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 155.7±20.4 °C
Index of Refraction: 1.584
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 51.77
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.83
ACD/KOC (pH 7.4): 90.75
Polar Surface Area: 29 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 93.4±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000646  (Modified Grain method)
    Subcooled liquid VP: 0.00199 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):  3575
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4589.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6152
   Biowin2 (Non-Linear Model)     :   0.4065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4496
   Biowin6 (MITI Non-Linear Model):   0.4520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3689
 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):  0.265 Pa (0.00199 mm Hg)
  Log Koa (Koawin est  ): 5.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  1.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000408 
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  9.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9167 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000656 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.51
      Log Koc:  1.407 

 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 = 0.452 (BCF = 2.83)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      451.5  hours   (18.81 days)
    Half-Life from Model Lake :       5032  hours   (209.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.64            9.19         1000       
   Water     41.5            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 665 hr

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