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Search term: MF = 'C_{9}H_{8}BrFO_{3}'
ChemSpider 2D Image | Methyl 5-bromo-4-fluoro-2-methoxybenzoate | C9H8BrFO3

Methyl 5-bromo-4-fluoro-2-methoxybenzoate

  • Molecular FormulaC9H8BrFO3
  • Average mass263.060 Da
  • Monoisotopic mass261.964081 Da
  • ChemSpider ID19045160

More details:

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

314298-22-1 [RN]
5-Bromo-4-fluoro-2-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-4-fluoro-2-methoxy-, methyl ester [ACD/Index Name]
Methyl 5-bromo-4-fluoro-2-methoxybenzoate [ACD/IUPAC Name]
Methyl-5-brom-4-fluor-2-methoxybenzoat [German] [ACD/IUPAC Name]
[314298-22-1] [RN]
1-(Boc-amino)-3-bromo-1-(3-fluorophenyl)propane
5-bromo-4-fluoro-2-methoxy-benzoic acid methyl est
5-Bromo-4-fluoro-2-methoxy-benzoic acid methyl ester
CS-16646
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 282.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 124.9±25.9 °C
    Index of Refraction: 1.522
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.05
    ACD/KOC (pH 5.5): 1233.01
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.05
    ACD/KOC (pH 7.4): 1233.01
    Polar Surface Area: 36 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 171.7±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00269  (Modified Grain method)
    Subcooled liquid VP: 0.00675 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):  54.88
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  468.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-007  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -4.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0081
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1570  (months      )
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6699
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8359
 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):  0.9 Pa (0.00675 mm Hg)
  Log Koa (Koawin est  ): 7.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-006 
       Octanol/air (Koa) model:  6.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.000502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5276 E-12 cm3/molecule-sec
      Half-Life =     3.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.9
      Log Koc:  2.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.197E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.089  days   
  Kb Half-Life at pH 7:     250.889  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.610 (BCF = 40.7)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      56.55  hours   (2.356 days)
    Half-Life from Model Lake :      752.9  hours   (31.37 days)

 Removal In Wastewater Treatment:
    Total removal:               6.57  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.54  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             72.8         1000       
   Water     15.4            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.387           1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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