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

Methyl 3,5-dibromobenzoate

  • Molecular FormulaC8H6Br2O2
  • Average mass293.940 Da
  • Monoisotopic mass291.873444 Da
  • ChemSpider ID540387

More details:

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

3,5-Dibromobenzoate de méthyle [French] [ACD/IUPAC Name]
51329-15-8 [RN]
Benzoic acid, 3,5-dibromo-, methyl ester [ACD/Index Name]
Methyl 3,5-dibromobenzoate [ACD/IUPAC Name]
Methyl-3,5-dibrombenzoat [German] [ACD/IUPAC Name]
"METHYL 3,5-DIBROMOBENZOATE"|"METHYL 3,5-DIBROMOBENZOATE"
[51329-15-8] [RN]
1,3-Dibromo-5-(methoxycarbonyl)benzene
3,5-di bromo benzoate
3,5-dibromo-2-methylbenzoate
More...

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

CCRIS 4693 [DBID]
E4 [DBID]
Maybridge1_007706 [DBID]
ZINC00109920 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B20668
      36/37/38 Alfa Aesar B20668
      H315-H319-H335 Alfa Aesar B20668
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20668
      Warning Alfa Aesar B20668
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20668
  • Gas Chromatography

    • Retention Index (Kovats):

      1700 (estimated with error: 89) NIST Spectra mainlib_342848, replib_236311

    • Retention Index (Linear):

      1614 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 51329158; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 294.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 131.8±21.8 °C
Index of Refraction: 1.583
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 379.22
ACD/KOC (pH 5.5): 2441.03
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 379.22
ACD/KOC (pH 7.4): 2441.03
Polar Surface Area: 26 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 159.7±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00338 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):  11.04
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-006  atm-m3/mole
   Group Method:   3.15E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.784E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -3.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5611
   Biowin2 (Non-Linear Model)     :   0.3914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5400
   Biowin6 (MITI Non-Linear Model):   0.4676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  0.451 Pa (0.00338 mm Hg)
  Log Koa (Koawin est  ): 7.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-006 
       Octanol/air (Koa) model:  4.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00024 
       Mackay model           :  0.000532 
       Octanol/air (Koa) model:  0.000355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3885 E-12 cm3/molecule-sec
      Half-Life =    27.532 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.4
      Log Koc:  2.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.432E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.604  days   
  Kb Half-Life at pH 7:      56.038  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.078 (BCF = 119.8)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      320.4  hours   (13.35 days)
    Half-Life from Model Lake :       3639  hours   (151.6 days)

 Removal In Wastewater Treatment:
    Total removal:              15.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.57  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.4             661          1000       
   Water     17.1            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


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