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Search term: MF = 'C_{4}H_{4}Br_{2}N_{2}'
ChemSpider 2D Image | 2,5-Dibromo-N-methylimidazole | C4H4Br2N2

2,5-Dibromo-N-methylimidazole

  • Molecular FormulaC4H4Br2N2
  • Average mass239.896 Da
  • Monoisotopic mass237.874115 Da
  • ChemSpider ID2053779

More details:

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

1H-Imidazole, 2,5-dibromo-1-methyl- [ACD/Index Name]
2,5-Dibrom-1-methyl-1H-imidazol [German] [ACD/IUPAC Name]
2,5-DIBROMO-1-METHYL-1H-IMIDAZOLE [ACD/IUPAC Name]
2,5-Dibromo-1-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
2,5-Dibromo-N-methylimidazole
53857-59-3 [RN]
MFCD01632217 [MDL number]
[53857-59-3] [RN]
1-tert-butoxycarbonyl-4-phenyl-pyrrolidine-3-carboxylic acid;1-Boc-4-phenylpyrrolidine-3-carboxylic Acid
2,5-dibromo-1-methylimidazole
More...

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

CCRIS 4693 [DBID]
ZINC02382642 [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: 302.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 136.6±25.7 °C
Index of Refraction: 1.672
Molar Refractivity: 40.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.28
ACD/KOC (pH 5.5): 245.05
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.29
ACD/KOC (pH 7.4): 245.12
Polar Surface Area: 18 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 107.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    Subcooled liquid VP: 0.00361 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) =  530.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -3.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4127
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3406
   Biowin6 (MITI Non-Linear Model):   0.2217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6611
 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):  0.481 Pa (0.00361 mm Hg)
  Log Koa (Koawin est  ): 5.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-006 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000225 
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  9.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6313 E-12 cm3/molecule-sec
      Half-Life =     1.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.05
      Log Koc:  1.634 

 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:  1.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      72.98  hours   (3.041 days)
    Half-Life from Model Lake :      926.1  hours   (38.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.71  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            38.7         1000       
   Water     24              900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.162           8.1e+003     0          
     Persistence Time: 880 hr

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