ChemSpider 2D Image | 3-Bromo-6-(trifluoromethyl)pyridazine | C5H2BrF3N2

3-Bromo-6-(trifluoromethyl)pyridazine

  • Molecular FormulaC5H2BrF3N2
  • Average mass226.982 Da
  • Monoisotopic mass225.935333 Da
  • ChemSpider ID14039978

More details:

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

174607-37-5 [RN]
3-Brom-6-(trifluormethyl)pyridazin [German] [ACD/IUPAC Name]
3-Bromo-6-(trifluoromethyl)pyridazine [ACD/IUPAC Name]
3-Bromo-6-(trifluorométhyl)pyridazine [French] [ACD/IUPAC Name]
Pyridazine, 3-bromo-6-(trifluoromethyl)- [ACD/Index Name]
1-Bromo-4-trifluoromethyl pyridazine
3-Bromo-6-(trifluoromethyl)-1,2-diazine
3-Bromo-6-(trifluoromethyl)pyridazine|3-Bromo-6-(trifluoromethyl)-1,2-diazine
3-Bromo-6-trifluoromethylpyridazine
MFCD14702751

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 273.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.1±3.0 kJ/mol
    Flash Point: 118.9±25.9 °C
    Index of Refraction: 1.471
    Molar Refractivity: 35.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.85
    ACD/KOC (pH 5.5): 240.03
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.85
    ACD/KOC (pH 7.4): 240.03
    Polar Surface Area: 26 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 125.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0137  (Modified Grain method)
    Subcooled liquid VP: 0.0255 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):  929.3
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1390.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.403E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -3.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0087
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0486  (months      )
   Biowin4 (Primary Survey Model) :   3.0923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2722
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  3.4 Pa (0.0255 mm Hg)
  Log Koa (Koawin est  ): 5.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-007 
       Octanol/air (Koa) model:  3.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-005 
       Mackay model           :  7.06E-005 
       Octanol/air (Koa) model:  2.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0291 E-12 cm3/molecule-sec
      Half-Life =   367.530 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.3
      Log Koc:  2.317 

 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 = 0.681 (BCF = 4.795)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      90.28  hours   (3.762 days)
    Half-Life from Model Lake :       1111  hours   (46.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.22            8.82e+003    1000       
   Water     34.9            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 919 hr

    Click to predict properties on the Chemicalize site


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