ChemSpider 2D Image | 1-(2-Bromo-1-fluoroethyl)-2,3,4,5,6-pentafluorobenzene | C8H3BrF6

1-(2-Bromo-1-fluoroethyl)-2,3,4,5,6-pentafluorobenzene

  • Molecular FormulaC8H3BrF6
  • Average mass293.004 Da
  • Monoisotopic mass291.932220 Da
  • ChemSpider ID10413328

More details:

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

1-(2-Brom-1-fluorethyl)-2,3,4,5,6-pentafluorbenzol [German] [ACD/IUPAC Name]
1-(2-Bromo-1-fluoroethyl)-2,3,4,5,6-pentafluorobenzene [ACD/IUPAC Name]
1-(2-Bromo-1-fluoroéthyl)-2,3,4,5,6-pentafluorobenzène [French] [ACD/IUPAC Name]
Benzene, 1-(2-bromo-1-fluoroethyl)-2,3,4,5,6-pentafluoro- [ACD/Index Name]
54635-86-8 [RN]
AGN-PC-0414NF
AKOS016038633
MFCD30177980

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

Density: 1.8±0.1 g/cm3
Boiling Point: 183.4±35.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 64.7±25.9 °C
Index of Refraction: 1.449
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.53
ACD/KOC (pH 5.5): 1434.97
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.53
ACD/KOC (pH 7.4): 1434.97
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 162.7±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.865  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.201
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -0.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.4881
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5459  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0811
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2542
 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):  105 Pa (0.787 mm Hg)
  Log Koa (Koawin est  ): 5.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-008 
       Octanol/air (Koa) model:  2.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-006 
       Mackay model           :  2.29E-006 
       Octanol/air (Koa) model:  2.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4223 E-12 cm3/molecule-sec
      Half-Life =    25.330 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.991E+004
      Log Koc:  4.299 

 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 = 2.568 (BCF = 369.8)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00392 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.002  hours
    Half-Life from Model Lake :      165.4  hours   (6.891 days)

 Removal In Wastewater Treatment:
    Total removal:              72.59  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    32.54  percent
    Total to Air:               39.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.06            608          1000       
   Water     4.48            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  3.58            3.89e+004    0          
     Persistence Time: 2.15e+003 hr

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