ChemSpider 2D Image | a-Bromomesitylene | C9H11Br

a-Bromomesitylene

  • Molecular FormulaC9H11Br
  • Average mass199.088 Da
  • Monoisotopic mass198.004410 Da
  • ChemSpider ID124675

More details:

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

1-(Brommethyl)-3,5-dimethylbenzol [German] [ACD/IUPAC Name]
1-(Bromomethyl)-3,5-dimethylbenzene [ACD/IUPAC Name]
1-(Bromométhyl)-3,5-diméthylbenzène [French] [ACD/IUPAC Name]
27129-86-8 [RN]
3,5-Dimethylbenzyl bromide
3,5-Dimethylbenzyl Bromide, Pract.
a-Bromomesitylene
Benzene, 1-(bromomethyl)-3,5-dimethyl- [ACD/Index Name]
α-Bromomesitylene
[27129-86-8] [RN]
More...

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

MFCD00013539 [DBID]
CCRIS 4693 [DBID]
MFCD00000902 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      36-40 °C Alfa Aesar
      35-40 °C Merck Millipore 4074, 841234
      38 °C Jean-Claude Bradley Open Melting Point Dataset 3511
      36-40 °C Alfa Aesar A14267
      36-40 °C Parchem – fine & specialty chemicals 33091
      37-39 °C Sigma-Aldrich ALDRICH-726427

    • Experimental Boiling Point:

      109-110 deg C / 14 mm (252.1245-253.4648 °C / 760 mmHg) Alfa Aesar
      109-110 °C / 14 mm (252.1245-253.4648 °C / 760 mmHg) Alfa Aesar A14267
      101-103 °C / 8 mmHg (260.5243-263.2992 °C / 760 mmHg) Parchem – fine & specialty chemicals 33091
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar [H34301]
      26-36/37/39-45 Alfa Aesar A14267
      34 Alfa Aesar [H34301] , A14267
      8 Alfa Aesar A14267
      Danger Alfa Aesar A14267
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A14267
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar A14267
      H314 Alfa Aesar A14267
      P280-P305+P351+P338-P309-P310 Alfa Aesar A14267
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 231.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 99.0±11.8 °C
Index of Refraction: 1.554
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 568.90
ACD/KOC (pH 5.5): 3263.31
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 568.90
ACD/KOC (pH 7.4): 3263.31
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 151.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0587  (Modified Grain method)
    Subcooled liquid VP: 0.0601 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):  17.71
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.683E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -1.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7159
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2685
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1580
 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):  8.01 Pa (0.0601 mm Hg)
  Log Koa (Koawin est  ): 5.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-007 
       Octanol/air (Koa) model:  6.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  5.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2385 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1358
      Log Koc:  3.133 

 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 = 2.363 (BCF = 230.9)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000835 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.429  hours
    Half-Life from Model Lake :      144.8  hours   (6.034 days)

 Removal In Wastewater Treatment:
    Total removal:              45.16  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    25.99  percent
    Total to Air:               18.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            18           1000       
   Water     9.98            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.25            8.1e+003     0          
     Persistence Time: 908 hr

Click to predict properties on the Chemicalize site


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