ChemSpider 2D Image | 3-methyl-5-bromo-2-pyrone | C6H5BrO2

3-methyl-5-bromo-2-pyrone

  • Molecular FormulaC6H5BrO2
  • Average mass189.007 Da
  • Monoisotopic mass187.947281 Da
  • ChemSpider ID9063977

More details:

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

2H-Pyran-2-one, 5-bromo-3-methyl- [ACD/Index Name]
3-methyl-5-bromo-2-pyrone
5-Brom-3-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
5-Bromo-3-methyl-2H-pyran-2-one [ACD/IUPAC Name]
5-Bromo-3-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
26454-75-1 [RN]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 232.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 94.6±25.4 °C
    Index of Refraction: 1.572
    Molar Refractivity: 36.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.13
    ACD/KOC (pH 5.5): 127.42
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.13
    ACD/KOC (pH 7.4): 127.42
    Polar Surface Area: 26 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 110.9±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00477  (Modified Grain method)
    Subcooled liquid VP: 0.0065 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):  1.266e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7982 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.370E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -2.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7856
   Biowin2 (Non-Linear Model)     :   0.4903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9506  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6031
   Biowin6 (MITI Non-Linear Model):   0.2760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1404
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.867 Pa (0.0065 mm Hg)
  Log Koa (Koawin est  ): 3.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-006 
       Octanol/air (Koa) model:  3.13E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  2.51E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7960 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.737100 E-17 cm3/molecule-sec
      Half-Life =     1.555 Days (at 7E11 mol/cm3)
      Half-Life =     37.314 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.24
      Log Koc:  1.547 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.779  hours
    Half-Life from Model Lake :        222  hours   (9.248 days)

 Removal In Wastewater Treatment:
    Total removal:               6.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                4.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            8.37         1000       
   Water     48.9            360          1000       
   Soil      48.4            720          1000       
   Sediment  0.0937          3.24e+003    0          
     Persistence Time: 235 hr

    Click to predict properties on the Chemicalize site


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