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Search term: MF = 'C_{8}H_{6}Br_{2}O_{2}'
ChemSpider 2D Image | 3,5-Dibromo-2-methylbenzoic acid | C8H6Br2O2

3,5-Dibromo-2-methylbenzoic acid

  • Molecular FormulaC8H6Br2O2
  • Average mass293.940 Da
  • Monoisotopic mass291.873444 Da
  • ChemSpider ID15996198

More details:

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

3,5-Dibrom-2-methylbenzoesäure [German] [ACD/IUPAC Name]
3,5-Dibromo-2-methylbenzoic acid [ACD/IUPAC Name]
Acide 3,5-dibromo-2-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dibromo-2-methyl- [ACD/Index Name]
[100958-94-9] [RN]
100958-94-9 [RN]
2-Methyl-3,5-dibromobenzoic acid
2-METHYL-3,5-DIBROMOBENZOICACID
3,5-DI BROMO-2-METHYL BENZOIC ACID
MFCD09749956

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

Density: 2.0±0.1 g/cm3
Boiling Point: 364.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 174.4±27.9 °C
Index of Refraction: 1.627
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 13.35
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.22
Polar Surface Area: 37 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 150.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000206 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):  6.739
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.78 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 :   1.90E-008  atm-m3/mole
   Group Method:   8.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6185
   Biowin2 (Non-Linear Model)     :   0.1792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6061
   Biowin6 (MITI Non-Linear Model):   0.5091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5390
 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):  0.0275 Pa (0.000206 mm Hg)
  Log Koa (Koawin est  ): 9.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.00229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00393 
       Mackay model           :  0.00866 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9144 E-12 cm3/molecule-sec
      Half-Life =    11.697 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0063 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.16
      Log Koc:  1.807 

 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: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.184E+005  hours   (4932 days)
    Half-Life from Model Lake : 1.291E+006  hours   (5.381E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0596          281          1000       
   Water     11.3            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.91            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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