ChemSpider 2D Image | Methyl 5-(4-bromophenoxy)-2-furoate | C12H9BrO4

Methyl 5-(4-bromophenoxy)-2-furoate

  • Molecular FormulaC12H9BrO4
  • Average mass297.102 Da
  • Monoisotopic mass295.968414 Da
  • ChemSpider ID21267860

More details:

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

2-Furancarboxylic acid, 5-(4-bromophenoxy)-, methyl ester [ACD/Index Name]
5-(4-Bromophénoxy)-2-furoate de méthyle [French] [ACD/IUPAC Name]
952183-41-4 [RN]
Methyl 5-(4-bromophenoxy)-2-furoate [ACD/IUPAC Name]
methyl 5-(4-bromophenoxy)furan-2-carboxylate
Methyl-5-(4-bromphenoxy)-2-furoat [German] [ACD/IUPAC Name]
CB-0815
methyl5-(4-bromophenoxy)-2-furoate
methylbromophenoxyfuroate
MFCD09607928 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 371.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.6±25.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 307.68
    ACD/KOC (pH 5.5): 2101.77
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 307.68
    ACD/KOC (pH 7.4): 2101.77
    Polar Surface Area: 49 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 196.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000198 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):  6.003
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -4.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8019
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5837
   Biowin6 (MITI Non-Linear Model):   0.4900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5338
 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):  0.0264 Pa (0.000198 mm Hg)
  Log Koa (Koawin est  ): 8.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.000158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00409 
       Mackay model           :  0.00901 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5013 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00655 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1057
      Log Koc:  3.024 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.300 (BCF = 199.7)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3343  hours   (139.3 days)
    Half-Life from Model Lake : 3.662E+004  hours   (1526 days)

 Removal In Wastewater Treatment:
    Total removal:              25.73  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.317           9.69         1000       
   Water     16.4            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  3.05            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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