ChemSpider 2D Image | (3,5-Dibromo-2,4-dihydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone | C17H12Br2O4

(3,5-Dibromo-2,4-dihydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone

  • Molecular FormulaC17H12Br2O4
  • Average mass440.083 Da
  • Monoisotopic mass437.910217 Da
  • ChemSpider ID9918649

More details:

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

(3,5-Dibrom-2,4-dihydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanon [German] [ACD/IUPAC Name]
(3,5-Dibromo-2,4-dihydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone [ACD/IUPAC Name]
(3,5-Dibromo-2,4-dihydroxyphényl)(2-éthyl-1-benzofuran-3-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3,5-dibromo-2,4-dihydroxyphenyl)(2-ethyl-3-benzofuranyl)- [ACD/Index 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: 499.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 256.1±28.7 °C
Index of Refraction: 1.696
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 2314.40
ACD/KOC (pH 5.5): 3966.34
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 6.17
ACD/KOC (pH 7.4): 10.58
Polar Surface Area: 71 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 246.5±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-012  (Modified Grain method)
    Subcooled liquid VP: 2.96E-010 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):  0.02581
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.923E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -10.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6105
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9701  (months      )
   Biowin4 (Primary Survey Model) :   2.8944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0316
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0729
 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):  3.95E-008 Pa (2.96E-010 mm Hg)
  Log Koa (Koawin est  ): 16.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76 
       Octanol/air (Koa) model:  2.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7646 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.581E+005
      Log Koc:  5.199 

 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 = 2.932 (BCF = 855.9)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+009  hours   (8.529E+007 days)
    Half-Life from Model Lake : 2.233E+010  hours   (9.305E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.00548         6.15         1000       
   Water     1.82            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.51e+003 hr

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