ChemSpider 2D Image | p-dibromotetrafluorobenzene | C6Br2F4

p-dibromotetrafluorobenzene

  • Molecular FormulaC6Br2F4
  • Average mass307.866 Da
  • Monoisotopic mass305.830261 Da
  • ChemSpider ID60972

More details:

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

1,4-Dibrom-2,3,5,6-tetrafluorbenzol [German] [ACD/IUPAC Name]
1,4-Dibromo-2,3,5,6-tetrafluorobenzene [ACD/IUPAC Name]
1,4-Dibromo-2,3,5,6-tétrafluorobenzène [French] [ACD/IUPAC Name]
1,4-Dibromotetrafluorobenzene
206-448-5 [EINECS]
344-03-6 [RN]
Benzene, 1,4-dibromo-2,3,5,6-tetrafluoro- [ACD/Index Name]
Benzene, 1,4-dibromotetrafluoro-
FR BF DF EF CE FE [WLN]
p-dibromotetrafluorobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000309 [DBID]
D43859_ALDRICH [DBID]
NSC97061 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 191.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 69.9±25.9 °C
Index of Refraction: 1.512
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 350.51
ACD/KOC (pH 5.5): 2307.26
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 350.51
ACD/KOC (pH 7.4): 2307.26
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 138.6±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.358  (Modified Grain method)
    Subcooled liquid VP: 0.36 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):  1.369
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-003  atm-m3/mole
   Group Method:   5.87E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -1.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.8597
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6191  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1504  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1993
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  48 Pa (0.36 mm Hg)
  Log Koa (Koawin est  ): 5.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-008 
       Octanol/air (Koa) model:  1.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-006 
       Mackay model           :  5E-006 
       Octanol/air (Koa) model:  1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0629 E-12 cm3/molecule-sec
      Half-Life =   170.075 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 2.822 (BCF = 664.4)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.0587 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.808  hours
    Half-Life from Model Lake :      166.8  hours   (6.952 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.02  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    37.45  percent
    Total to Air:               59.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.5            4.08e+003    1000       
   Water     11.5            4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  20.7            3.89e+004    0          
     Persistence Time: 795 hr

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