ChemSpider 2D Image | α,α′-dibromo-o-xylene | C8H8Br2

α,α′-dibromo-o-xylene

  • Molecular FormulaC8H8Br2
  • Average mass263.957 Da
  • Monoisotopic mass261.899261 Da
  • ChemSpider ID60032

More details:

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

1,2-Bis(brommethyl)benzol [German] [ACD/IUPAC Name]
1,2-Bis(bromomethyl)benzene [ACD/IUPAC Name]
1,2-Bis(bromométhyl)benzène [French] [ACD/IUPAC Name]
202-042-7 [EINECS]
91-13-4 [RN]
Benzene, 1,2-bis(bromomethyl)- [ACD/Index Name]
E1R B1E [WLN]
o-Bis(bromomethyl)benzene
o-Xylene, α,α'-dibromo-
o-Xylene, α,α'-dibromo- (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9FRJ55E5UL [DBID]
MFCD00000175 [DBID]
34418_FLUKA [DBID]
34420_FLUKA [DBID]
BR-48586 [DBID]
CCRIS 1776 [DBID]
CCRIS 4693 [DBID]
D44405_ALDRICH [DBID]
NSC 3986 [DBID]
NSC3986 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 272.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 133.6±21.0 °C
    Index of Refraction: 1.611
    Molar Refractivity: 51.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 228.29
    ACD/KOC (pH 5.5): 1697.50
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 228.29
    ACD/KOC (pH 7.4): 1697.50
    Polar Surface Area: 0 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 148.4±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00171  (Modified Grain method)
    MP  (exp database):  95 deg C
    Subcooled liquid VP: 0.00817 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):  11.81
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.857 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.029E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -2.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5295
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0418
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1579
 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):  1.09 Pa (0.00817 mm Hg)
  Log Koa (Koawin est  ): 6.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-006 
       Octanol/air (Koa) model:  4.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.95E-005 
       Mackay model           :  0.00022 
       Octanol/air (Koa) model:  3.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8286 E-12 cm3/molecule-sec
      Half-Life =     5.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1654
      Log Koc:  3.219 

 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 = 2.206 (BCF = 160.9)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.58  hours
    Half-Life from Model Lake :      273.5  hours   (11.39 days)

 Removal In Wastewater Treatment:
    Total removal:              23.83  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.14  percent
    Total to Air:                3.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.72            140          1000       
   Water     13.8            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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