ChemSpider 2D Image | Methyl 3-bromo-5-methylisoxazole-4-carboxylate | C6H6BrNO3

Methyl 3-bromo-5-methylisoxazole-4-carboxylate

  • Molecular FormulaC6H6BrNO3
  • Average mass220.021 Da
  • Monoisotopic mass218.953094 Da
  • ChemSpider ID8760358

More details:

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

188686-98-8 [RN]
3-Bromo-5-méthyl-1,2-oxazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3-bromo-5-methyl-, methyl ester [ACD/Index Name]
Methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
Methyl 3-bromo-5-methylisoxazole-4-carboxylate
Methyl-3-brom-5-methyl-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
3-Bromo-5-methyl-isoxazole-4-carboxylic acid methyl ester
AGN-PC-0N71DE
AJ-97416
AK-26703
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 269.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 116.5±25.9 °C
    Index of Refraction: 1.515
    Molar Refractivity: 40.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.66
    ACD/KOC (pH 5.5): 120.28
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.66
    ACD/KOC (pH 7.4): 120.28
    Polar Surface Area: 52 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 135.8±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0221  (Modified Grain method)
    Subcooled liquid VP: 0.0418 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):  1848
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6500.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.462E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -5.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7613
   Biowin2 (Non-Linear Model)     :   0.9460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6100
   Biowin6 (MITI Non-Linear Model):   0.6103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5566
 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):  5.57 Pa (0.0418 mm Hg)
  Log Koa (Koawin est  ): 6.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-007 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.31E-005 
       Octanol/air (Koa) model:  9.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4536 E-12 cm3/molecule-sec
      Half-Life =     1.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.9
      Log Koc:  2.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.445 (BCF = 2.787)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5396  hours   (224.8 days)
    Half-Life from Model Lake : 5.899E+004  hours   (2458 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.847           27.1         1000       
   Water     38              900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.0954          8.1e+003     0          
     Persistence Time: 828 hr

    Click to predict properties on the Chemicalize site


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