ChemSpider 2D Image | 3-Bromo-4-hydroxy-2H-chromen-2-one | C9H5BrO3

3-Bromo-4-hydroxy-2H-chromen-2-one

  • Molecular FormulaC9H5BrO3
  • Average mass241.038 Da
  • Monoisotopic mass239.942200 Da
  • ChemSpider ID10296112

More details:

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

2H-1-Benzopyran-2-one, 3-bromo-4-hydroxy- [ACD/Index Name]
3-Brom-4-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Bromo-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-Bromo-4-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD00203677 [MDL number]
2650-14-8 [RN]
3-bromo-2-hydroxychromen-4-one
3-BROMO-4-HYDROXY-2H-1-BENZOPYRAN-2-ONE
3-bromo-4-hydroxychromen-2-one
3-bromo-4-hydroxycoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_002121 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 364.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 174.1±27.9 °C
    Index of Refraction: 1.720
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.21
    ACD/KOC (pH 5.5): 20.21
    ACD/LogD (pH 7.4): -1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 76.5±3.0 dyne/cm
    Molar Volume: 124.4±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-008  (Modified Grain method)
    Subcooled liquid VP: 4.83E-007 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):  3562
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  431.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.686E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -7.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9195
   Biowin2 (Non-Linear Model)     :   0.5842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9956  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6295
   Biowin6 (MITI Non-Linear Model):   0.2577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1181
 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):  6.44E-005 Pa (4.83E-007 mm Hg)
  Log Koa (Koawin est  ): 8.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.627 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0406 E-12 cm3/molecule-sec
      Half-Life =     0.888 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 Hrs
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.33
      Log Koc:  1.091 

 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 = 0.086 (BCF = 1.219)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.261E+006  hours   (9.422E+004 days)
    Half-Life from Model Lake : 2.467E+007  hours   (1.028E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0256          17.4         1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 605 hr

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