ChemSpider 2D Image | 1-Bromo-3-fluoro-5-methoxybenzene | C7H6BrFO

1-Bromo-3-fluoro-5-methoxybenzene

  • Molecular FormulaC7H6BrFO
  • Average mass205.024 Da
  • Monoisotopic mass203.958603 Da
  • ChemSpider ID8997395

More details:

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

1-Brom-3-fluor-5-methoxybenzol [German] [ACD/IUPAC Name]
1-Bromo-3-fluoro-5-methoxybenzene [ACD/IUPAC Name]
1-Bromo-3-fluoro-5-méthoxybenzène [French] [ACD/IUPAC Name]
29578-39-0 [RN]
3-Bromo-5-fluorophenyl methyl ether
Benzene, 1-bromo-3-fluoro-5-methoxy- [ACD/Index Name]
[29578-39-0] [RN]
1185309-02-7 [RN]
135748-35-5 [RN]
1-Bromo-3-fluoro-5-methoxy-benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01861129 [DBID]
CCRIS 4693 [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: 186.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.5±3.0 kJ/mol
    Flash Point: 79.3±6.0 °C
    Index of Refraction: 1.519
    Molar Refractivity: 40.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.80
    ACD/KOC (pH 5.5): 1332.64
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.80
    ACD/KOC (pH 7.4): 1332.64
    Polar Surface Area: 9 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 133.8±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.363  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  81.83
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-004  atm-m3/mole
   Group Method:   5.11E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -2.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1385
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1450  (months      )
   Biowin4 (Primary Survey Model) :   3.4890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5066
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  44.3 Pa (0.332 mm Hg)
  Log Koa (Koawin est  ): 5.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-008 
       Octanol/air (Koa) model:  5.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.45E-006 
       Mackay model           :  5.42E-006 
       Octanol/air (Koa) model:  4.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7862 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.93E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.9
      Log Koc:  2.490 

 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 = 1.737 (BCF = 54.51)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.625  hours
    Half-Life from Model Lake :      137.8  hours   (5.741 days)

 Removal In Wastewater Treatment:
    Total removal:              68.17  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.73  percent
    Total to Air:               63.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.7             14.4         1000       
   Water     28.9            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  1.06            1.3e+004     0          
     Persistence Time: 302 hr

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