ChemSpider 2D Image | 4-Fluoro-3-nitrobenzyl bromide | C7H5BrFNO2

4-Fluoro-3-nitrobenzyl bromide

  • Molecular FormulaC7H5BrFNO2
  • Average mass234.023 Da
  • Monoisotopic mass232.948761 Da
  • ChemSpider ID9043489

More details:

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

4-(Brommethyl)-1-fluor-2-nitrobenzol [German] [ACD/IUPAC Name]
4-(Bromomethyl)-1-fluoro-2-nitrobenzene [ACD/IUPAC Name]
4-(Bromométhyl)-1-fluoro-2-nitrobenzène [French] [ACD/IUPAC Name]
4-Fluoro-3-nitrobenzyl bromide
Benzene, 4-(bromomethyl)-1-fluoro-2-nitro- [ACD/Index Name]
MFCD03412241 [MDL number]
15017-52-4 [RN]
3-Nitro-4-Fluoro Benzylbromide

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


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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 317.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 145.8±23.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.79
    ACD/KOC (pH 5.5): 642.81
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.79
    ACD/KOC (pH 7.4): 642.81
    Polar Surface Area: 46 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 135.0±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) =  2.90
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  278.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  74.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00212  (Modified Grain method)
        Subcooled liquid VP: 0.0062 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):  39.2
           log Kow used: 2.90 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  68.633 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Halides
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.16E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.665E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.90  (KowWin est)
      Log Kaw used:  -3.889  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.789
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.5251
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1344  (months      )
       Biowin4 (Primary Survey Model) :   3.4506  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0886
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6875
     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):  0.827 Pa (0.0062 mm Hg)
      Log Koa (Koawin est  ): 6.789
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.63E-006 
           Octanol/air (Koa) model:  1.51E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000131 
           Mackay model           :  0.00029 
           Octanol/air (Koa) model:  0.000121 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.4597 E-12 cm3/molecule-sec
          Half-Life =    23.267 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000211 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  987.3
          Log Koc:  2.994 
     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 = 1.534 (BCF = 34.23)
           log Kow used: 2.90 (estimated)
     Volatilization from Water:
        Henry LC:  3.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:        285  hours   (11.88 days)
        Half-Life from Model Lake :       3237  hours   (134.9 days)
     Removal In Wastewater Treatment:
        Total removal:               5.09  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.80  percent
        Total to Air:                0.17  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.78            558          1000       
       Water     16.4            1.44e+003    1000       
       Soil      81.5            2.88e+003    1000       
       Sediment  0.326           1.3e+004     0          
         Persistence Time: 1.56e+003 hr

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