ChemSpider 2D Image | 3,8-dibromo-7-hydroxy-4-methylchromen-2-one | C10H6Br2O3

3,8-dibromo-7-hydroxy-4-methylchromen-2-one

  • Molecular FormulaC10H6Br2O3
  • Average mass333.961 Da
  • Monoisotopic mass331.868347 Da
  • ChemSpider ID4704502

More details:

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

2H-1-Benzopyran-2-one, 3,8-dibromo-7-hydroxy-4-methyl- [ACD/Index Name]
3,8-Dibrom-7-hydroxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,8-Dibromo-7-hydroxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
3,8-Dibromo-7-hydroxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
3,8-dibromo-7-hydroxy-4-methylchromen-2-one
3,8-dibromo-4-methyl-7-hydroxycoumarin
3,8-dibromo-7-hydroxy-4-methyl-1-benzopyran-2-one
3,8-dibromo-7-hydroxy-4-methylcoumarin
90876-67-8 [RN]
G12
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0031872 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 433.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 215.9±28.7 °C
Index of Refraction: 1.688
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 260.44
ACD/KOC (pH 5.5): 1689.41
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 11.06
ACD/KOC (pH 7.4): 71.71
Polar Surface Area: 47 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 162.0±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-008 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):  497
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.75 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 :   4.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.320E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -6.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8291
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8192  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7951  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6322
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 8.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  3.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.00272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6769 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.869 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.097900 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.110 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.09
      Log Koc:  1.004 

 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 = 0.375 (BCF = 2.371)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+005  hours   (1.006E+004 days)
    Half-Life from Model Lake : 2.635E+006  hours   (1.098E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.273           2.91         1000       
   Water     37.1            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 423 hr

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