Found 2 results

Search term: MF = 'C_{6}H_{4}BrO_{3}S'
ChemSpider 2D Image | 5-Bromo-4-methoxy-3-thiophenecarboxylate | C6H4BrO3S

5-Bromo-4-methoxy-3-thiophenecarboxylate

  • Molecular FormulaC6H4BrO3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5306550

  • Charge - Charge

More details:

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

3-Thiophenecarboxylic acid, 5-bromo-4-methoxy-, ion(1-) [ACD/Index Name]
5-Brom-4-methoxy-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Bromo-4-methoxy-3-thiophenecarboxylate [ACD/IUPAC Name]
5-Bromo-4-méthoxy-3-thiophènecarboxylate [French] [ACD/IUPAC Name]

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

ZINC00160880 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000434 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):  147.5
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  577.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -7.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8331
   Biowin2 (Non-Linear Model)     :   0.9331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7545
   Biowin6 (MITI Non-Linear Model):   0.7486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1047
 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):  0.0579 Pa (0.000434 mm Hg)
  Log Koa (Koawin est  ): 9.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-005 
       Octanol/air (Koa) model:  0.00202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00187 
       Mackay model           :  0.00413 
       Octanol/air (Koa) model:  0.139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9942 E-12 cm3/molecule-sec
      Half-Life =     5.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.485E+005  hours   (2.702E+004 days)
    Half-Life from Model Lake : 7.075E+006  hours   (2.948E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0111          129          1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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