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Search term: MF = 'C_{4}H_{5}BrN_{2}'
ChemSpider 2D Image | 3-Bromo-4-methyl-1H-pyrazole | C4H5BrN2

3-Bromo-4-methyl-1H-pyrazole

  • Molecular FormulaC4H5BrN2
  • Average mass161.000 Da
  • Monoisotopic mass159.963608 Da
  • ChemSpider ID10296964

More details:

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

1H-Pyrazole, 3-bromo-4-methyl- [ACD/Index Name]
3-Brom-4-methyl-1H-pyrazol [German] [ACD/IUPAC Name]
3-Bromo-4-methyl-1H-pyrazole [ACD/IUPAC Name]
3-Bromo-4-méthyl-1H-pyrazole [French] [ACD/IUPAC Name]
5932-20-7 [RN]
(bromo)(methyl)pyrazolyl
??5-bromo-4-methyl-1h-pyrazole
3(5)-BROMO-4-METHYLPYRAZOLE
3-bromo-4-methyl-1h-pyrazole(wx637002)
3-BROMO-4-METHYL-1H-PYRAZOLE|3-BROMO-4-METHYL-1H-PYRAZOLE
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 271.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±3.0 kJ/mol
    Flash Point: 118.0±21.8 °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: 1.85
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.33
    ACD/KOC (pH 5.5): 210.15
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.33
    ACD/KOC (pH 7.4): 210.15
    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):  246.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0169  (Modified Grain method)
    Subcooled liquid VP: 0.0324 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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -4.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.679
      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):  4.32 Pa (0.0324 mm Hg)
  Log Koa (Koawin est  ): 5.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-007 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.51E-005 
       Mackay model           :  5.56E-005 
       Octanol/air (Koa) model:  9.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0726 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.04
      Log Koc:  1.416 

 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:  1.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      459.9  hours   (19.16 days)
    Half-Life from Model Lake :       5123  hours   (213.5 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       0.656           9.48         1000       
   Water     41.5            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 666 hr

    Click to predict properties on the Chemicalize site


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