ChemSpider 2D Image | 4-Methoxyphenyl 5-bromo-2-furoate | C12H9BrO4

4-Methoxyphenyl 5-bromo-2-furoate

  • Molecular FormulaC12H9BrO4
  • Average mass297.102 Da
  • Monoisotopic mass295.968414 Da
  • ChemSpider ID2216554

More details:

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

2-Furancarboxylic acid, 5-bromo-, 4-methoxyphenyl ester [ACD/Index Name]
4-Methoxyphenyl 5-bromo-2-furoate [ACD/IUPAC Name]
4-Methoxyphenyl-5-brom-2-furoat [German] [ACD/IUPAC Name]
5-Bromo-2-furoate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
(4-methoxyphenyl) 5-bromofuran-2-carboxylate
313535-75-0 [RN]
4-methoxyphenyl 5-bromofuran-2-carboxylate
5-Bromo-furan-2-carboxylic acid 4-methoxy-phenyl ester
AC1MGY8B
AGN-PC-0KMW64
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/05699054 [DBID]
ZINC04258039 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 382.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.2±26.5 °C
    Index of Refraction: 1.573
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 267.94
    ACD/KOC (pH 5.5): 1903.68
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 267.94
    ACD/KOC (pH 7.4): 1903.68
    Polar Surface Area: 49 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 195.8±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) =  3.14

 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):  26.69
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.148 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]:  4.174E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -4.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.048
      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  ): 8.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  2.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00409 
       Mackay model           :  0.00901 
       Octanol/air (Koa) model:  0.00219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8656 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.220 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 :  1.101E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.289  days   
  Kb Half-Life at pH 7:      72.892  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.716 (BCF = 52.01)
       log Kow used: 3.14 (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:               7.09  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.246           6.44         1000       
   Water     18.4            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.574           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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