ChemSpider 2D Image | (3,5-Dibromo-4-hydroxyphenyl)[2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone | C17H12Br2O4

(3,5-Dibromo-4-hydroxyphenyl)[2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone

  • Molecular FormulaC17H12Br2O4
  • Average mass440.083 Da
  • Monoisotopic mass437.910217 Da
  • ChemSpider ID115462

More details:






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

(3,5-Dibrom-4-hydroxyphenyl)[2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanon [German] [ACD/IUPAC Name]
(3,5-Dibromo-4-hydroxyphenyl)[2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone [ACD/IUPAC Name]
(3,5-Dibromo-4-hydroxyphényl)[2-(1-hydroxyéthyl)-1-benzofuran-3-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, (3,5-dibromo-4-hydroxyphenyl)[2-(1-hydroxyethyl)-3-benzofuranyl]- [ACD/Index Name]
(3,5-dibromo-4-hydroxyphenyl)-[2-(1-hydroxyethyl)-benzofuran-3-yl]methanone
1/'-hydroxybenzbromarone
125729-46-6 [RN]
1'-Hydroxybenzbromarone
Methanone,(3,5-dibromo-4-hydroxyphenyl)[2-(1-hydroxyethyl)-3-benzofuranyl]-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 561.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 293.3±30.1 °C
Index of Refraction: 1.694
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 226.84
ACD/KOC (pH 5.5): 871.16
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 4.79
ACD/KOC (pH 7.4): 18.38
Polar Surface Area: 71 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 246.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  3.083
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  445.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5987
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1485  (months      )
   Biowin4 (Primary Survey Model) :   3.0527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1195
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0386
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 18.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  1.11E+006 
   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 =  46.5284 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.759 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    :  4471
      Log Koc:  3.650 

 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 = 0.869 (BCF = 7.403)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.355E+012  hours   (3.064E+011 days)
    Half-Life from Model Lake : 8.023E+013  hours   (3.343E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       8.64e-006       5.52         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr




                    

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