ChemSpider 2D Image | MFCD05666450 | C6H5BrO3

MFCD05666450

  • Molecular FormulaC6H5BrO3
  • Average mass205.006 Da
  • Monoisotopic mass203.942200 Da
  • ChemSpider ID10535938

More details:

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

2H-Pyran-2-one, 3-bromo-4-hydroxy-6-methyl- [ACD/Index Name]
3-Brom-4-hydroxy-6-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
3-Bromo-4-hydroxy-6-methyl-2H-pyran-2-one [ACD/IUPAC Name]
3-Bromo-4-hydroxy-6-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
MFCD05666450
23668-07-7 [RN]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 233.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.7±6.0 kJ/mol
Flash Point: 95.2±27.3 °C
Index of Refraction: 1.638
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 105.9±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-006  (Modified Grain method)
    Subcooled liquid VP: 1.08E-005 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):  5.988e+004
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8657.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -5.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.7009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9457  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7105
   Biowin6 (MITI Non-Linear Model):   0.3892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3467
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 5.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  1.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  1.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2110 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.897 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.845201 E-17 cm3/molecule-sec
      Half-Life =     0.130 Days (at 7E11 mol/cm3)
      Half-Life =      3.109 Hrs
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.005E+004  hours   (1252 days)
    Half-Life from Model Lake : 3.279E+005  hours   (1.366E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.223           2.36         1000       
   Water     44.7            360          1000       
   Soil      55              720          1000       
   Sediment  0.0822          3.24e+003    0          
     Persistence Time: 398 hr

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