ChemSpider 2D Image | PBDE 37 | C12H7Br3O

PBDE 37

  • Molecular FormulaC12H7Br3O
  • Average mass406.895 Da
  • Monoisotopic mass403.804688 Da
  • ChemSpider ID10239067

More details:

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

1,2-Dibrom-4-(4-bromphenoxy)benzol [German] [ACD/IUPAC Name]
1,2-Dibromo-4-(4-bromophenoxy)benzene [ACD/IUPAC Name]
1,2-Dibromo-4-(4-bromophénoxy)benzène [French] [ACD/IUPAC Name]
147217-81-0 [RN]
208-759-1 [EINECS]
3,4,4'-TriBDE
3,4,4'-TRIBROMODIPHENYL ETHER
Benzene, 1,2-dibromo-4-(4-bromophenoxy)- [ACD/Index Name]
MFCD01940710
PBDE 37
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MWF76X9B8Z [DBID]
34123_RIEDEL [DBID]
UNII:MWF76X9B8Z [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 390.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 160.7±23.6 °C
Index of Refraction: 1.647
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 15138.37
ACD/KOC (pH 5.5): 34173.39
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 15138.37
ACD/KOC (pH 7.4): 34173.39
Polar Surface Area: 9 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 208.6±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-006  (Modified Grain method)
    Subcooled liquid VP: 3.38E-005 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):  0.00507
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-006  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -3.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.236
      Log Koa (experimental database):  9.680

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3547
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8339  (months      )
   Biowin4 (Primary Survey Model) :   2.8773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2547
   Biowin6 (MITI Non-Linear Model):   0.0724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3461
 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):  0.00451 Pa (3.38E-005 mm Hg)
  Log Koa (Exp database): 9.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  0.0859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4818 E-12 cm3/molecule-sec
      Half-Life =     7.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    86.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.114E+004
      Log Koc:  4.047 

 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 = 4.474 (BCF = 2.978e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      60.24  hours   (2.51 days)
    Half-Life from Model Lake :      826.3  hours   (34.43 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.473           173          1000       
   Water     1.72            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

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