ChemSpider 2D Image | 4-Bromophenyl 5-bromo-1-benzofuran-2-carboxylate | C15H8Br2O3

4-Bromophenyl 5-bromo-1-benzofuran-2-carboxylate

  • Molecular FormulaC15H8Br2O3
  • Average mass396.030 Da
  • Monoisotopic mass393.884003 Da
  • ChemSpider ID12174504

More details:






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

2-Benzofurancarboxylic acid, 5-bromo-, 4-bromophenyl ester [ACD/Index Name]
4-Bromophenyl 5-bromo-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
4-Bromphenyl-5-brom-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
5-Bromo-1-benzofurane-2-carboxylate de 4-bromophényle [French] [ACD/IUPAC Name]

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

Density: 1.8±0.0 g/cm3
Boiling Point: 462.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 72.4±0.0 kJ/mol
Flash Point: 233.5±0.0 °C
Index of Refraction: 1.675
Molar Refractivity: 83.4±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2811.76
ACD/KOC (pH 5.5): 10241.75
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2811.76
ACD/KOC (pH 7.4): 10241.75
Polar Surface Area: 39 Å2
Polarizability: 33.1±0.0 10-24cm3
Surface Tension: 54.5±0.0 dyne/cm
Molar Volume: 222.1±0.0 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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-008  (Modified Grain method)
    Subcooled liquid VP: 2.62E-006 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):  0.1367
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.560E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -5.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5125
   Biowin2 (Non-Linear Model)     :   0.1311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1922  (months      )
   Biowin4 (Primary Survey Model) :   3.1983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2770
   Biowin6 (MITI Non-Linear Model):   0.0761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2445
 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):  0.000349 Pa (2.62E-006 mm Hg)
  Log Koa (Koawin est  ): 10.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00859 
       Octanol/air (Koa) model:  0.004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.237 
       Mackay model           :  0.407 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7226 E-12 cm3/molecule-sec
      Half-Life =     0.998 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.67E+004
      Log Koc:  4.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.141E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.853  days   
  Kb Half-Life at pH 7:      98.533  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.245 (BCF = 1756)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5887  hours   (245.3 days)
    Half-Life from Model Lake : 6.438E+004  hours   (2683 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.212           23.9         1000       
   Water     7.1             1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  28.1            1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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