ChemSpider 2D Image | Toluene, 2-bromo-4-chloro- | C7H6BrCl

Toluene, 2-bromo-4-chloro-

  • Molecular FormulaC7H6BrCl
  • Average mass205.480 Da
  • Monoisotopic mass203.934128 Da
  • ChemSpider ID530170

More details:

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

27139-97-5 [RN]
2-Brom-4-chlor-1-methylbenzol [German] [ACD/IUPAC Name]
2-Bromo-4-chloro-1-methylbenzene [ACD/IUPAC Name]
2-Bromo-4-chloro-1-méthylbenzène [French] [ACD/IUPAC Name]
Benzene, 2-bromo-4-chloro-1-methyl- [ACD/Index Name]
Toluene, 2-bromo-4-chloro-
[27139-97-5] [RN]
14495-51-3 [RN]
2-Bromo-4-chloro-1-methyl-benzene
2-Bromo-4-chlorotoluene
More...

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

MFCD00060650 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      112 deg C / 20 mm (243.5726 °C / 760 mmHg) Manchester Organics U21827
      112 °C / 20 mm (243.5726 °C / 760 mmHg) Oakwood
      112 °C / 20 mm (243.5726 °C / 760 mmHg) Oakwood 018259
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B25329
      36/38 Alfa Aesar B25329
      H315-H319 Alfa Aesar B25329
      IRRITANT Alfa Aesar B25329
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar B25329
      Warning Alfa Aesar B25329
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25329
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 219.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 100.4±11.9 °C
Index of Refraction: 1.566
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 739.92
ACD/KOC (pH 5.5): 3938.81
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 739.92
ACD/KOC (pH 7.4): 3938.81
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 133.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.164  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.58
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-003  atm-m3/mole
   Group Method:   2.03E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.265E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -1.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4116
   Biowin2 (Non-Linear Model)     :   0.0463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1639  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3399
   Biowin6 (MITI Non-Linear Model):   0.1891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  20.3 Pa (0.152 mm Hg)
  Log Koa (Koawin est  ): 5.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  4.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-006 
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  3.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1945 E-12 cm3/molecule-sec
      Half-Life =     8.955 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 2.438 (BCF = 273.9)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.00203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.876  hours
    Half-Life from Model Lake :      140.7  hours   (5.861 days)

 Removal In Wastewater Treatment:
    Total removal:              59.51  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    27.49  percent
    Total to Air:               31.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.89            215          1000       
   Water     9.57            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  2.66            8.1e+003     0          
     Persistence Time: 878 hr

Click to predict properties on the Chemicalize site


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