ChemSpider 2D Image | Methyl 6-bromo-2-oxo-2H-chromene-3-carboxylate | C11H7BrO4

Methyl 6-bromo-2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC11H7BrO4
  • Average mass283.075 Da
  • Monoisotopic mass281.952759 Da
  • ChemSpider ID3063544

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 6-bromo-2-oxo-, methyl ester [ACD/Index Name]
6-Bromo-2-oxo-2H-chromène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-bromo-2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
Methyl-6-brom-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
2199-93-1 [RN]
3-Acetyl-6-bromo-2H-chromen-2-one [ACD/IUPAC Name]
3-Acetyl-6-Bromocoumarin
6-Bromo-2-oxo-2H-chromene-3-carboxylic acid methyl ester
91635-21-1 [RN]
methyl 6-bromo-2-oxochromene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_000303 [DBID]
EU-0000370 [DBID]
MFCD00024075 [DBID]
ZINC00175246 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 418.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.2±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 81.02
    ACD/KOC (pH 5.5): 808.71
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 81.02
    ACD/KOC (pH 7.4): 808.71
    Polar Surface Area: 53 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 168.9±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-006  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  301.6
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.285E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8508
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7555
   Biowin6 (MITI Non-Linear Model):   0.7607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7404
 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):  0.00393 Pa (2.95E-005 mm Hg)
  Log Koa (Koawin est  ): 8.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000763 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0268 
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7105 E-12 cm3/molecule-sec
      Half-Life =     0.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.960 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.2
      Log Koc:  2.054 

 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 = 0.840 (BCF = 6.913)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.374E+005  hours   (9890 days)
    Half-Life from Model Lake :  2.59E+006  hours   (1.079E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0375          8.2          1000       
   Water     23.7            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.0914          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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