ChemSpider 2D Image | 2,3,5,6-Tetrafluorobenzyl bromide | C7H3BrF4

2,3,5,6-Tetrafluorobenzyl bromide

  • Molecular FormulaC7H3BrF4
  • Average mass242.996 Da
  • Monoisotopic mass241.935425 Da
  • ChemSpider ID94229

More details:

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

2,3,5,6-Tetrafluorobenzyl bromide
3-(Brommethyl)-1,2,4,5-tetrafluorbenzol [German] [ACD/IUPAC Name]
3-(Bromomethyl)-1,2,4,5-tetrafluorobenzene [ACD/IUPAC Name]
3-(Bromométhyl)-1,2,4,5-tétrafluorobenzène [French] [ACD/IUPAC Name]
53001-73-3 [RN]
Benzene, 3-(bromomethyl)-1,2,4,5-tetrafluoro- [ACD/Index Name]
1-(2-Bromophenyl)-3-phenylurea [ACD/IUPAC Name]
2,3,5,6 - Tetrafluorobenzyl bromide
2,3,5,6-Tetrafluorobenzylbromide
258-289-6 [EINECS]
More...

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

MFCD00013549 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-36/37/39-45 Alfa Aesar L01916
      34 Alfa Aesar L01916
      8 Alfa Aesar L01916
      Danger Alfa Aesar L01916
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L01916
      H314 Alfa Aesar L01916
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L01916

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

Density: 1.8±0.1 g/cm3
Boiling Point: 176.7±35.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 78.5±10.0 °C
Index of Refraction: 1.485
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.85
ACD/KOC (pH 5.5): 1249.86
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.85
ACD/KOC (pH 7.4): 1249.86
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 135.8±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.42
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.6543
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1080
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0924
 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):  137 Pa (1.03 mm Hg)
  Log Koa (Koawin est  ): 4.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-008 
       Octanol/air (Koa) model:  2.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-007 
       Mackay model           :  1.75E-006 
       Octanol/air (Koa) model:  1.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6210 E-12 cm3/molecule-sec
      Half-Life =    17.224 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3869
      Log Koc:  3.588 

 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 = 2.138 (BCF = 137.3)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.309  hours
    Half-Life from Model Lake :      155.9  hours   (6.496 days)

 Removal In Wastewater Treatment:
    Total removal:              44.25  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    15.30  percent
    Total to Air:               28.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.28            413          1000       
   Water     5.55            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  1.03            3.89e+004    0          
     Persistence Time: 1.92e+003 hr

Click to predict properties on the Chemicalize site


Advertisement