ChemSpider 2D Image | Methyl 3-bromobenzoate | C8H7BrO2

Methyl 3-bromobenzoate

  • Molecular FormulaC8H7BrO2
  • Average mass215.044 Da
  • Monoisotopic mass213.962936 Da
  • ChemSpider ID11573

More details:

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

210-569-9 [EINECS]
3-Bromobenzoate de méthyle [French] [ACD/IUPAC Name]
618-89-3 [RN]
Benzoic acid, 3-bromo-, methyl ester [ACD/Index Name]
Benzoic acid, m-bromo-, methyl ester
Methyl 3-bromobenzoate [ACD/IUPAC Name]
Methyl m-bromobenzoate
Methyl-3-brombenzoat [German] [ACD/IUPAC Name]
Methyl-3-brombenzolcarboxylat
[618-89-3] [RN]
More...

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

MFCD00017777 [DBID]
499625_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 7319 [DBID]
NSC7319 [DBID]
ZINC00403315 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16174
  • Gas Chromatography

    • Retention Index (Kovats):

      1380 (estimated with error: 89) NIST Spectra mainlib_228438, replib_73348

    • Retention Index (Linear):

      1340 (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: 618893; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 618893; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and 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: 1.5±0.1 g/cm3
Boiling Point: 244.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 101.6±19.8 °C
Index of Refraction: 1.550
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.99
ACD/KOC (pH 5.5): 815.59
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.99
ACD/KOC (pH 7.4): 815.59
Polar Surface Area: 26 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 143.5±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0284  (Modified Grain method)
    MP  (exp database):  32 deg C
    BP  (exp database):  125 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.0328 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):  174.4
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  936.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-005  atm-m3/mole
   Group Method:   7.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.608E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -3.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7090
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6162
   Biowin6 (MITI Non-Linear Model):   0.6826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  4.37 Pa (0.0328 mm Hg)
  Log Koa (Koawin est  ): 5.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-007 
       Octanol/air (Koa) model:  2.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.48E-005 
       Mackay model           :  5.49E-005 
       Octanol/air (Koa) model:  1.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4891 E-12 cm3/molecule-sec
      Half-Life =    21.870 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.98E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.392E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.534  days   
  Kb Half-Life at pH 7:     335.338  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.393 (BCF = 24.72)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      115.1  hours   (4.794 days)
    Half-Life from Model Lake :       1378  hours   (57.43 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.78  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.93            525          1000       
   Water     20.6            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.258           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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