ChemSpider 2D Image | 3,4'-DIBROMODIPHENYL ETHER | C12H8Br2O

3,4'-DIBROMODIPHENYL ETHER

  • Molecular FormulaC12H8Br2O
  • Average mass327.999 Da
  • Monoisotopic mass325.894165 Da
  • ChemSpider ID10239060

More details:

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

1-Brom-3-(4-bromphenoxy)benzol [German] [ACD/IUPAC Name]
1-Bromo-3-(4-bromophenoxy)benzene [ACD/IUPAC Name]
1-Bromo-3-(4-bromophénoxy)benzène [French] [ACD/IUPAC Name]
3,4'-DIBROMODIPHENYL ETHER
83694-71-7 [RN]
Benzene, 1-bromo-3-(4-bromophenoxy)- [ACD/Index Name]
PBDE-13

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

3Z13EHB02E [DBID]
UNII:3Z13EHB02E [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 346.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 141.0±20.8 °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): 5.26
ACD/BCF (pH 5.5): 5898.70
ACD/KOC (pH 5.5): 17406.01
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5898.70
ACD/KOC (pH 7.4): 17406.01
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):  2.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000183 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]:  1.359E-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):  8.570

 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):  0.0244 Pa (0.000183 mm Hg)
  Log Koa (Exp database): 8.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  9.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00442 
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.00724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4147 E-12 cm3/molecule-sec
      Half-Life =     3.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00708 (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       0.553           75.2         1000       
   Water     3.53            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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