ChemSpider 2D Image | 4-Bromo-3-methyl-1,2-oxazol-5(2H)-one | C4H4BrNO2

4-Bromo-3-methyl-1,2-oxazol-5(2H)-one

  • Molecular FormulaC4H4BrNO2
  • Average mass177.984 Da
  • Monoisotopic mass176.942535 Da
  • ChemSpider ID8901329

More details:

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

4-Brom-3-methyl-1,2-oxazol-5(2H)-on [German] [ACD/IUPAC Name]
4-Bromo-3-methyl-1,2-oxazol-5(2H)-one [ACD/IUPAC Name]
4-Bromo-3-méthyl-1,2-oxazol-5(2H)-one [French] [ACD/IUPAC Name]
5(2H)-Isoxazolone, 4-bromo-3-methyl- [ACD/Index Name]
4-bromo-3-methylisoxazol-5(2h)-one

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

Density: 1.9±0.1 g/cm3
Boiling Point: 168.3±50.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 55.6±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 31.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 68.64
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 68.64
Polar Surface Area: 38 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 95.9±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) =  -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    Subcooled liquid VP: 0.0047 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):  7.736e+005
       log Kow used: -1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.965E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6166
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8348  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2798
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1156
 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):  0.627 Pa (0.0047 mm Hg)
  Log Koa (Koawin est  ): 4.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-006 
       Octanol/air (Koa) model:  2.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000173 
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  1.99E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1420 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.856 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.83
      Log Koc:  1.275 

 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: -1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6914  hours   (288.1 days)
    Half-Life from Model Lake : 7.554E+004  hours   (3147 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.437           3.63         1000       
   Water     46.7            360          1000       
   Soil      52.7            720          1000       
   Sediment  0.0855          3.24e+003    0          
     Persistence Time: 363 hr

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