ChemSpider 2D Image | PBDE 15 | C12H8Br2O


  • Molecular FormulaC12H8Br2O
  • Average mass327.999 Da
  • Monoisotopic mass325.894165 Da
  • ChemSpider ID15471

More details:

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

1,1'-Oxybis(4-brombenzol) [German] [ACD/IUPAC Name]
1,1'-Oxybis(4-bromobenzene) [ACD/IUPAC Name]
1,1'-Oxybis(4-bromobenzène) [French] [ACD/IUPAC Name]
2050-47-7 [RN]
208-759-1 [EINECS]
218-090-7 [EINECS]
4,4'-Dibromodiphenyl Ether
4-Bromophenyl ether
Bis(4-bromophenyl) ether

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

MFCD00000095 [DBID]
. [DBID]
[2050-47-7] [DBID]
'2050-47-7 [DBID]
4-06-00-01048 [Beilstein] [DBID]
AI3-01963 [DBID]
BRN 1699259 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34558]
    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2037
    • Safety:

      20/21/22 Novochemy [NC-34558]
      20/21/36/37/39 Novochemy [NC-34558]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 16684
      GHS07; GHS09 Novochemy [NC-34558]
      H332; H403 Novochemy [NC-34558]
      IRRITANT Matrix Scientific 099805
      Irritant SynQuest 2607-9-X0, 57291
      Irritant/Light Sensitive SynQuest 2607-9-X0
      P301+P310; P337+P313 Novochemy [NC-34558]
      R52/53 Novochemy [NC-34558]
      Warning Novochemy [NC-34558]
  • Gas Chromatography
    • Retention Index (Kovats):

      2083 (estimated with error: 89) NIST Spectra mainlib_133614, replib_228712
    • Retention Index (Normal Alkane):

      1936 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 2050477; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1957.6 (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 K/min; Start T: 180 C; End T: 260 C; End time: 1 min; Start time: 0.5 min; CAS no: 2050477; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of compounds of environmental concern: II. Diphenyl ethers, J. Hi. Res. Chromatogr., 15, 1992, 160-164.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 339.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 140.3±19.4 °C
Index of Refraction: 1.626
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4934.29
ACD/KOC (pH 5.5): 15318.05
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4934.29
ACD/KOC (pH 7.4): 15318.05
Polar Surface Area: 9 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 192.4±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    MP  (exp database):  60.5 deg C
    BP  (exp database):  339 deg C
    Subcooled liquid VP: 0.00024 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):  0.08826
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-005  atm-m3/mole
   Group Method:   4.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.477E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -3.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.947
      Log Koa (experimental database):  8.640

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5026
   Biowin2 (Non-Linear Model)     :   0.0597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1442  (months      )
   Biowin4 (Primary Survey Model) :   3.1446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3309
   Biowin6 (MITI Non-Linear Model):   0.1604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2507
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Exp database): 8.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.0085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1366 E-12 cm3/molecule-sec
      Half-Life =     5.006 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6738
      Log Koc:  3.829 

 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 = 3.789 (BCF = 6146)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.58  hours
    Half-Life from Model Lake :      409.1  hours   (17.04 days)

 Removal In Wastewater Treatment:
    Total removal:              91.29  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.673           120          1000       
   Water     3.54            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  54.2            1.3e+004     0          
     Persistence Time: 3.35e+003 hr


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