ChemSpider 2D Image | 4,5-Dibromo-2-methyl-2H-1,2,3-triazole | C3H3Br2N3

4,5-Dibromo-2-methyl-2H-1,2,3-triazole

  • Molecular FormulaC3H3Br2N3
  • Average mass240.884 Da
  • Monoisotopic mass238.869354 Da
  • ChemSpider ID10562913

More details:

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

28938-17-2 [RN]
2H-1,2,3-Triazole, 4,5-dibromo-2-methyl- [ACD/Index Name]
4,5-Dibrom-2-methyl-2H-1,2,3-triazol [German] [ACD/IUPAC Name]
4,5-Dibromo-2-methyl-2H-1,2,3-triazole [ACD/IUPAC Name]
4,5-Dibromo-2-méthyl-2H-1,2,3-triazole [French] [ACD/IUPAC Name]
[28938-17-2] [RN]
4,5-dibromo-2-methyl-1,2,3-triazole
4,5-Dibromo-2-methyl-2H-1,2,3-triazole?
4,5-dibromo-2-methyltriazole
95%
More...

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

    Density: 2.5±0.1 g/cm3
    Boiling Point: 298.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.8±3.0 kJ/mol
    Flash Point: 134.0±28.2 °C
    Index of Refraction: 1.738
    Molar Refractivity: 38.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.03
    ACD/KOC (pH 5.5): 140.49
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.03
    ACD/KOC (pH 7.4): 140.49
    Polar Surface Area: 31 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 60.2±7.0 dyne/cm
    Molar Volume: 96.4±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0185  (Modified Grain method)
    Subcooled liquid VP: 0.0506 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):  278.2
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3880.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -3.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4122
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3295
   Biowin6 (MITI Non-Linear Model):   0.1971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  6.75 Pa (0.0506 mm Hg)
  Log Koa (Koawin est  ): 6.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-007 
       Octanol/air (Koa) model:  2.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-005 
       Mackay model           :  3.56E-005 
       Octanol/air (Koa) model:  1.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2360 E-12 cm3/molecule-sec
      Half-Life =    45.322 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.1
      Log Koc:  2.590 

 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 = 1.085 (BCF = 12.16)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      180.1  hours   (7.505 days)
    Half-Life from Model Lake :       2095  hours   (87.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.35            1.09e+003    1000       
   Water     24.8            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 933 hr

    Click to predict properties on the Chemicalize site


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