ChemSpider 2D Image | 5-(2-Bromo-1-hydroxyethyl)-3,4-dihydroxy-2(5H)-furanone | C6H7BrO5

5-(2-Bromo-1-hydroxyethyl)-3,4-dihydroxy-2(5H)-furanone

  • Molecular FormulaC6H7BrO5
  • Average mass239.021 Da
  • Monoisotopic mass237.947678 Da
  • ChemSpider ID19520929

More details:

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

5-(2-Brom-1-hydroxyethyl)-3,4-dihydroxy-2(5H)-furanon [German] [ACD/IUPAC Name]
5-(2-Bromo-1-hydroxyethyl)-3,4-dihydroxy-2(5H)-furanone [ACD/IUPAC Name]
5-(2-Bromo-1-hydroxyéthyl)-3,4-dihydroxy-2(5H)-furanone [French] [ACD/IUPAC Name]
5-(2-Bromo-1-hydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)
5-(2-bromo-1-hydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

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

Density: 2.3±0.1 g/cm3
Boiling Point: 496.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 254.1±28.7 °C
Index of Refraction: 1.713
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 114.6±3.0 dyne/cm
Molar Volume: 105.8±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
    Subcooled liquid VP: 8.3E-009 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):  1.013e+005
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2380
   Biowin2 (Non-Linear Model)     :   0.9311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3200  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9361
   Biowin6 (MITI Non-Linear Model):   0.6744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6649
 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):  1.11E-006 Pa (8.3E-009 mm Hg)
  Log Koa (Koawin est  ): 5.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  3.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  3.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5269 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.819 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7073  hours   (294.7 days)
    Half-Life from Model Lake : 7.729E+004  hours   (3221 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.718           4.57         1000       
   Water     41.4            208          1000       
   Soil      57.8            416          1000       
   Sediment  0.0722          1.87e+003    0          
     Persistence Time: 255 hr

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