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ChemSpider 2D Image | 4-Bromo-2-methylbenzoic acid | C8H7BrO2

4-Bromo-2-methylbenzoic acid

  • Molecular FormulaC8H7BrO2
  • Average mass215.044 Da
  • Monoisotopic mass213.962936 Da
  • ChemSpider ID89955

More details:






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

4-Brom-2-methylbenzoesäure [German] [ACD/IUPAC Name]
4-Bromo-2-methylbenzoic acid [ACD/IUPAC Name]
Acide 4-bromo-2-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-2-methyl- [ACD/Index Name]
[68837-59-2]
1239908-20-3 [RN]
272-437-7 [EINECS]
2-methyl-4-bromobenzoic acid
4-bromo methyl benzoic acid
4-bromo methylbenzoic acid
More...

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

665126_ALDRICH [DBID]
MFCD00040905 [DBID]
NSC243710 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-white Powder Novochemy [NC-04588]
    • Safety:

      20/21/36/37/39 Novochemy [NC-04588]
      26-37 Alfa Aesar L03071
      36/37/38 Alfa Aesar L03071
      36/37/38 Novochemy [NC-04588]
      Danger Biosynth W-104655
      GHS06 Biosynth W-104655
      GHS07; GHS09 Novochemy [NC-04588]
      H301; H319 Biosynth W-104655
      H315-H319-H335 Alfa Aesar L03071
      H332; H403 Novochemy [NC-04588]
      P280g-P305+P351+P338 Alfa Aesar L03071
      P301+P310; P305+P351+P338 Biosynth W-104655
      P301+P310; P337+P313 Novochemy [NC-04588]
      R52/53 Novochemy [NC-04588]
      TOXIC Matrix Scientific 032351
      Toxic SynQuest 2721-9-X6, 67792
      Warning Alfa Aesar L03071
      Warning Novochemy [NC-04588]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L03071
      Xn Abblis Chemicals AB1001869
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 310.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 141.3±24.6 °C
Index of Refraction: 1.595
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.99
ACD/KOC (pH 5.5): 22.60
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.42
Polar Surface Area: 37 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 134.4±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000283  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  106.5
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  602.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-008  atm-m3/mole
   Group Method:   2.03E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -5.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.7819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6822
   Biowin6 (MITI Non-Linear Model):   0.7175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4436
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 8.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8425 E-12 cm3/molecule-sec
      Half-Life =     5.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.23E+004  hours   (1762 days)
    Half-Life from Model Lake : 4.615E+005  hours   (1.923E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           139          1000       
   Water     13.4            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.286           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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