ChemSpider 2D Image | 4,4’-Dibromooctafluorobiphenyl | C12Br2F8

4,4’-Dibromooctafluorobiphenyl

  • Molecular FormulaC12Br2F8
  • Average mass455.924 Da
  • Monoisotopic mass453.823883 Da
  • ChemSpider ID74541

More details:






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

1,1'-Biphenyl, 4,4'-dibromo-2,2',3,3',5,5',6,6'-octafluoro- [ACD/Index Name]
10386-84-2 [RN]
233-847-1 [EINECS]
4,4’-Dibromooctafluorobiphenyl
4,4′-Dibromooctafluorobiphenyl
4,4'-Dibrom-2,2',3,3',5,5',6,6'-octafluorbiphenyl [German] [ACD/IUPAC Name]
4,4'-dibromo-2,2',3,3',5,5',6,6'-octafluoro-1,1'-biphenyl
4,4'-Dibromo-2,2',3,3',5,5',6,6'-octafluorobiphenyl [ACD/IUPAC Name]
4,4'-Dibromo-2,2',3,3',5,5',6,6'-octafluorobiphényle [French] [ACD/IUPAC Name]
4,4'-Dibromooctafluorobiphenyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000310 [DBID]
101990_ALDRICH [DBID]
NSC96908 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1806 (estimated with error: 89) NIST Spectra mainlib_97225
    • Retention Index (Normal Alkane):

      1658.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 10386842; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Edgell, K.W.; Erb, E.J.; Wesselman, R.J.; Longbottom, J.E., Gas chromatographic/electron capture detection method for determination of chlorinated acids in water: Collaborative study, J. AOAC Int., 76(5), 1993, 1098-1112.) NIST Spectra nist ri
      1687.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 10386842; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri

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

Density: 2.1±0.1 g/cm3
Boiling Point: 295.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 132.4±25.9 °C
Index of Refraction: 1.511
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26752.29
ACD/KOC (pH 5.5): 51367.69
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26752.29
ACD/KOC (pH 7.4): 51367.69
Polar Surface Area: 0 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 220.8±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000561 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):  0.001091
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-004  atm-m3/mole
   Group Method:   2.94E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -2.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -6.1701
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -1.3359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1717
   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):  0.0748 Pa (0.000561 mm Hg)
  Log Koa (Koawin est  ): 9.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-005 
       Octanol/air (Koa) model:  0.000366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0689 E-12 cm3/molecule-sec
      Half-Life =   155.207 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.94E+005
      Log Koc:  5.997 

 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 = 5.238 (BCF = 1.73e+005)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.183  hours
    Half-Life from Model Lake :      202.9  hours   (8.452 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.62  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    83.69  percent
    Total to Air:               11.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.388           3.72e+003    1000       
   Water     0.832           4.32e+003    1000       
   Soil      38.8            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 9.71e+003 hr




                    

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