ChemSpider 2D Image | 2FKK425M4M | C12H7Br3O

2FKK425M4M

  • Molecular FormulaC12H7Br3O
  • Average mass406.895 Da
  • Monoisotopic mass403.804688 Da
  • ChemSpider ID10239062

More details:

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

147217-77-4 [RN]
2,3',4-TRIBROMODIPHENYL ETHER
2,4-Dibrom-1-(3-bromphenoxy)benzol [German] [ACD/IUPAC Name]
2,4-Dibromo-1-(3-bromophenoxy)benzene [ACD/IUPAC Name]
2,4-Dibromo-1-(3-bromophénoxy)benzène [French] [ACD/IUPAC Name]
2FKK425M4M
Benzene, 2,4-dibromo-1-(3-bromophenoxy)- [ACD/Index Name]
UNII:2FKK425M4M

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

Density: 2.0±0.1 g/cm3
Boiling Point: 372.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 152.4±25.0 °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: 6.70
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18871.56
ACD/KOC (pH 5.5): 40013.82
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18871.56
ACD/KOC (pH 7.4): 40013.82
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) =  5.88

 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):  0.02642
       log Kow used: 5.88 (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]:  4.742E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -3.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.396
      Log Koa (experimental database):  None

 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 (Koawin est  ): 9.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.000611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  0.0466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3811 E-12 cm3/molecule-sec
      Half-Life =     4.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.904 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 = 3.827 (BCF = 6720)
       log Kow used: 5.88 (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:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.541           108          1000       
   Water     3.37            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  55.8            1.3e+004     0          
     Persistence Time: 3.61e+003 hr

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