ChemSpider 2D Image | 2,6-Dibromotoluene | C7H6Br2

2,6-Dibromotoluene

  • Molecular FormulaC7H6Br2
  • Average mass249.930 Da
  • Monoisotopic mass247.883606 Da
  • ChemSpider ID31916

More details:

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

1,3-Dibrom-2-methylbenzol [German] [ACD/IUPAC Name]
1,3-Dibromo-2-methylbenzene [ACD/IUPAC Name]
1,3-Dibromo-2-méthylbenzène [French] [ACD/IUPAC Name]
2,6-Dibromotoluene
69321-60-4 [RN]
Benzene, 1,3-dibromo-2-methyl- [ACD/Index Name]
"1,3-DIBROMO-2-METHYLBENZENE"
(2,2-dimethyl-1,3-dioxan-5-yl)methanol;5-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxane
[69321-60-4] [RN]
1,3-DIBROMO-2-METHYL-BENZENE
More...

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

CCRIS 4693 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 246.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 106.6±21.0 °C
Index of Refraction: 1.588
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 636.41
ACD/KOC (pH 5.5): 3536.05
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 636.41
ACD/KOC (pH 7.4): 3536.05
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 138.1±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0439  (Modified Grain method)
    Subcooled liquid VP: 0.0573 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):  4.839
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-004  atm-m3/mole
   Group Method:   9.96E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.983E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -1.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4625
   Biowin2 (Non-Linear Model)     :   0.0349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3683
   Biowin6 (MITI Non-Linear Model):   0.2655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  7.64 Pa (0.0573 mm Hg)
  Log Koa (Koawin est  ): 5.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-007 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-005 
       Mackay model           :  3.14E-005 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0832 E-12 cm3/molecule-sec
      Half-Life =     9.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   118.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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 = 2.627 (BCF = 423.3)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.543  hours
    Half-Life from Model Lake :      160.3  hours   (6.679 days)

 Removal In Wastewater Treatment:
    Total removal:              58.32  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    41.62  percent
    Total to Air:               16.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.05            237          1000       
   Water     8.93            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  4.44            8.1e+003     0          
     Persistence Time: 996 hr

Click to predict properties on the Chemicalize site


Advertisement