ChemSpider 2D Image | 2,3,7,8-Tetrabromodibenzofuran | C12H4Br4O

2,3,7,8-Tetrabromodibenzofuran

  • Molecular FormulaC12H4Br4O
  • Average mass483.776 Da
  • Monoisotopic mass479.699524 Da
  • ChemSpider ID45329

More details:

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

2,3,7,8-Tetrabromdibenzo[b,d]furan [German] [ACD/IUPAC Name]
2,3,7,8-Tetrabromodibenzo[b,d]furan [ACD/IUPAC Name]
2,3,7,8-Tétrabromodibenzo[b,d]furane [French] [ACD/IUPAC Name]
2,3,7,8-Tetrabromodibenzofuran
67733-57-7 [RN]
Dibenzofuran, 2,3,7,8-tetrabromo- [ACD/Index Name]
2,3,7,8-TBDF
4-17-00-00590 [Beilstein]
51230-49-0 [RN]

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

BRN 0221403 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2242
  • Gas Chromatography

    • Retention Index (Linear):

      2816 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 170 C; End T: 320 C; CAS no: 67733577; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Munslow, W.D.; Grange, A.H.; Pettit, T.L.; Simmons, R.D.; Sovocool, G.W., Correlation of structure with linear retention index for bromo- and bromochlorodibenzo-p-dioxins and bromodibenzofurans, J. Chromatogr., 540, 1991, 293-310.) NIST Spectra nist ri
      2800 (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: 5 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 67733577; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Grange, A.H.; Nunn, N.J.; Sovocool, G.W.; Brunley, W.C.; Mitchum, R.K., Analysis of thermoplastic resins for brominated dibenzofurans, Biomed. Environ. Mass Spectrom., 18, 1989, 884-896.) NIST Spectra nist ri
      2823 (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: 5 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 67733577; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Grange, A.H.; Nunn, N.J.; Sovocool, G.W.; Brunley, W.C.; Mitchum, R.K., Analysis of thermoplastic resins for brominated dibenzofurans, Biomed. Environ. Mass Spectrom., 18, 1989, 884-896.) NIST Spectra nist ri
      2841 (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: 5 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 67733577; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Grange, A.H.; Nunn, N.J.; Sovocool, G.W.; Brunley, W.C.; Mitchum, R.K., Analysis of thermoplastic resins for brominated dibenzofurans, Biomed. Environ. Mass Spectrom., 18, 1989, 884-896.) NIST Spectra nist ri
      2847 (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: 5 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 67733577; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Grange, A.H.; Nunn, N.J.; Sovocool, G.W.; Brunley, W.C.; Mitchum, R.K., Analysis of thermoplastic resins for brominated dibenzofurans, Biomed. Environ. Mass Spectrom., 18, 1989, 884-896.) NIST Spectra nist ri
      2850 (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: 5 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 67733577; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Grange, A.H.; Nunn, N.J.; Sovocool, G.W.; Brunley, W.C.; Mitchum, R.K., Analysis of thermoplastic resins for brominated dibenzofurans, Biomed. Environ. Mass Spectrom., 18, 1989, 884-896.) NIST Spectra nist ri
      2860 (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: 5 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 67733577; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Grange, A.H.; Nunn, N.J.; Sovocool, G.W.; Brunley, W.C.; Mitchum, R.K., Analysis of thermoplastic resins for brominated dibenzofurans, Biomed. Environ. Mass Spectrom., 18, 1989, 884-896.) NIST Spectra nist ri

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

Density: 2.4±0.1 g/cm3
Boiling Point: 495.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 253.7±27.3 °C
Index of Refraction: 1.767
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 69195.35
ACD/KOC (pH 5.5): 101416.20
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 69195.35
ACD/KOC (pH 7.4): 101416.20
Polar Surface Area: 13 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 205.2±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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.98E-006 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):  2.241e-005
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   3.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.61  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2078
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6128  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1681
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6324
 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):  0.000264 Pa (1.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.291 
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4295 E-12 cm3/molecule-sec
      Half-Life =    24.905 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.097E+004
      Log Koc:  4.908 

 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 = 3.975 (BCF = 9446)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      420.4  hours   (17.51 days)
    Half-Life from Model Lake :       4770  hours   (198.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           598          1000       
   Water     0.68            4.32e+003    1000       
   Soil      46.8            8.64e+003    1000       
   Sediment  52.4            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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