ChemSpider 2D Image | 5-Bromo-7-methoxy-2-benzofurancarboxylic acid | C10H7BrO4

5-Bromo-7-methoxy-2-benzofurancarboxylic acid

  • Molecular FormulaC10H7BrO4
  • Average mass271.064 Da
  • Monoisotopic mass269.952759 Da
  • ChemSpider ID2604986

More details:

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

20037-37-0 [RN]
2-Benzofurancarboxylic acid, 5-bromo-7-methoxy- [ACD/Index Name]
5-Brom-7-methoxy-1-benzofuran-2-carbonsäure [German] [ACD/IUPAC Name]
5-Bromo-7-methoxy-1-benzofuran-2-carboxylic acid [ACD/IUPAC Name]
5-Bromo-7-methoxy-2-benzofurancarboxylic acid
5-bromo-7-methoxybenzofuran-2-carboxylic acid
Acide 5-bromo-7-méthoxy-1-benzofurane-2-carboxylique [French] [ACD/IUPAC Name]
MFCD04352513 [MDL number]
2-Amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid [ACD/IUPAC Name]
5-bromo-7-methoxy-1-benzo[b]furan-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3599/0152498 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 397.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 194.1±26.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.40
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.09
    Polar Surface Area: 60 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 159.1±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):  374.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-006  (Modified Grain method)
    Subcooled liquid VP: 3.52E-005 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):  37.27
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.176 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.134E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -7.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.8959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6698
   Biowin6 (MITI Non-Linear Model):   0.5866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9138
 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):  0.00469 Pa (3.52E-005 mm Hg)
  Log Koa (Koawin est  ): 11.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000639 
       Octanol/air (Koa) model:  0.0333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  0.727 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9028 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.7
      Log Koc:  2.011 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.871E+006  hours   (1.613E+005 days)
    Half-Life from Model Lake : 4.223E+007  hours   (1.76E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.00193         15.2         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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