ChemSpider 2D Image | 5-Bromo-2-methoxybenzyl 4-fluorobenzoate | C15H12BrFO3

5-Bromo-2-methoxybenzyl 4-fluorobenzoate

  • Molecular FormulaC15H12BrFO3
  • Average mass339.156 Da
  • Monoisotopic mass337.995392 Da
  • ChemSpider ID634891

More details:

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

4-Fluorobenzoate de 5-bromo-2-méthoxybenzyle [French] [ACD/IUPAC Name]
5-Brom-2-methoxybenzyl-4-fluorbenzoat [German] [ACD/IUPAC Name]
5-Bromo-2-methoxybenzyl 4-fluorobenzoate [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-, (5-bromo-2-methoxyphenyl)methyl ester [ACD/Index Name]
(5-bromo-2-methoxyphenyl)methyl 4-fluorobenzoate
331460-33-4 [RN]
5-bromo-2-methoxybenzyl 4-fluorobenzenecarboxylate
5-BROMO-2-METHOXYBENZYL-4-FLUOROBENZENECARBOXYLATE
JS-0226
MFCD00169288 [MDL number]

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

ZINC00135815 [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: 409.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.2±25.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 76.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3029.83
    ACD/KOC (pH 5.5): 10804.23
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3029.83
    ACD/KOC (pH 7.4): 10804.23
    Polar Surface Area: 36 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 232.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-006  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.6875
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-008  atm-m3/mole
   Group Method:   2.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -5.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0282
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9888  (months      )
   Biowin4 (Primary Survey Model) :   3.5244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4285
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4310
 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):  0.00535 Pa (4.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000561 
       Octanol/air (Koa) model:  0.00399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6225 E-12 cm3/molecule-sec
      Half-Life =     1.007 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5944
      Log Koc:  3.774 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.690E-001  L/mol-sec
  Kb Half-Life at pH 8:      47.466  days   
  Kb Half-Life at pH 7:       1.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.925 (BCF = 840.7)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4837  hours   (201.5 days)
    Half-Life from Model Lake : 5.292E+004  hours   (2205 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.29            24.2         1000       
   Water     9.59            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  15.3            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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