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ChemSpider 2D Image | 3-(4-Bromophenyl)-2,5-furandione | C10H5BrO3

3-(4-Bromophenyl)-2,5-furandione

  • Molecular FormulaC10H5BrO3
  • Average mass253.049 Da
  • Monoisotopic mass251.942200 Da
  • ChemSpider ID524001

More details:

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

2,5-Furandione, 3-(4-bromophenyl)- [ACD/Index Name]
3-(4-Bromophenyl)-2,5-furandione [ACD/IUPAC Name]
3-(4-Bromophényl)-2,5-furanedione [French] [ACD/IUPAC Name]
3-(4-Bromphenyl)-2,5-furandion [German] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 384.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.6±27.9 °C
Index of Refraction: 1.640
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.22
ACD/KOC (pH 5.5): 340.75
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.22
ACD/KOC (pH 7.4): 340.75
Polar Surface Area: 43 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 144.4±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000465 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):  5.106
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1216.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.564E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -5.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5167
   Biowin2 (Non-Linear Model)     :   0.0943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1651
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3808
 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):  0.062 Pa (0.000465 mm Hg)
  Log Koa (Koawin est  ): 9.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-005 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00174 
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7992 E-12 cm3/molecule-sec
      Half-Life =     0.906 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.878 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): 0.0028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.51
      Log Koc:  1.767 

 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 = 2.590 (BCF = 389)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+004  hours   (553.7 days)
    Half-Life from Model Lake : 1.451E+005  hours   (6045 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.187           8.18         1000       
   Water     14              900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  6.19            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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