ChemSpider 2D Image | 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide | C8H2BrF7

2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide

  • Molecular FormulaC8H2BrF7
  • Average mass310.994 Da
  • Monoisotopic mass309.922791 Da
  • ChemSpider ID112859

More details:

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

1-(Brommethyl)-2,3,5,6-tetrafluor-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-(Bromométhyl)-2,3,5,6-tétrafluoro-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide
4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide
76437-40-6 [RN]
Benzene, 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)- [ACD/Index Name]
[76437-40-6] [RN]
1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene; 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide
2,3,5,6-TETRAFLUORO-4- BENZYLBROMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8423469 [DBID]
MFCD00191855 [DBID]
406406_ALDRICH [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 190.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 68.7±25.9 °C
Index of Refraction: 1.431
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.45
ACD/KOC (pH 5.5): 2125.02
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.45
ACD/KOC (pH 7.4): 2125.02
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 169.3±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.724  (Modified Grain method)
    Subcooled liquid VP: 0.764 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):  1.135
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -0.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.2071
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4001  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0504
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1878
 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):  102 Pa (0.764 mm Hg)
  Log Koa (Koawin est  ): 4.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-008 
       Octanol/air (Koa) model:  2.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-006 
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  1.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3338 E-12 cm3/molecule-sec
      Half-Life =    32.045 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.877E+004
      Log Koc:  4.459 

 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 = 2.879 (BCF = 757.3)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.893  hours
    Half-Life from Model Lake :      168.5  hours   (7.022 days)

 Removal In Wastewater Treatment:
    Total removal:              88.56  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    46.05  percent
    Total to Air:               42.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.09            769          1000       
   Water     4.23            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 2.19e+003 hr

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