ChemSpider 2D Image | m-Carbomethoxybenzyl bromide | C9H9BrO2

m-Carbomethoxybenzyl bromide

  • Molecular FormulaC9H9BrO2
  • Average mass229.071 Da
  • Monoisotopic mass227.978592 Da
  • ChemSpider ID451930

More details:

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

1129-28-8 [RN]
3-(Bromométhyl)benzoate de méthyle [French] [ACD/IUPAC Name]
3-(Bromomethyl)benzoic acid methyl ester
419-100-4 [EINECS]
Benzoic acid, 3-(bromomethyl)-, methyl ester [ACD/Index Name]
E1R CVO1 [WLN]
m-Carbomethoxybenzyl bromide
Methyl 3-(bromomethyl)benzoate [ACD/IUPAC Name]
Methyl 3-bromomethylbenzoate
Methyl-3-(brommethyl)benzoat [German] [ACD/IUPAC Name]
More...

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

638569 [Beilstein] [DBID]
648116_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00051437 [DBID] [MDL number]
ZINC00167040 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      44 °C TCI B2224
      42-46 °C Alfa Aesar
      42-46 °C Manchester Organics J17180
      44 °C Jean-Claude Bradley Open Melting Point Dataset 7509
      42-46 °C Alfa Aesar A11826
      43-45 °C Alfa Aesar A11826
      41-45 °C Oakwood
      46-47 °C Parchem – fine & specialty chemicals 29518
      41-45 °C Sigma-Aldrich ALDRICH-648116
      41-45 °C Oakwood 066804

    • Experimental Boiling Point:

      115 deg C / 0.8 mm (360.247 °C / 760 mmHg) Alfa Aesar
      115 deg C / 0.8 mmHg (360.247 °C / 760 mmHg) Manchester Organics J17180
      115 °C / 0.8 mm (360.247 °C / 760 mmHg) Alfa Aesar A11826
      128-133 °C Oakwood 066804
      112-114 °C / 3 mmHg Parchem – fine & specialty chemicals 29518
      112-114 °C / 3 mmHg (309.9448-312.88 °C / 760 mmHg) Sigma-Aldrich ALDRICH-648116
      112-114 °C / 3 mm (309.9448-312.88 °C / 760 mmHg) Oakwood 066804
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar A11826
      34 Alfa Aesar A11826
      8 Alfa Aesar A11826
      Danger Alfa Aesar A11826
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar A11826
      H314 Alfa Aesar A11826
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A11826
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 288.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.4±22.6 °C
Index of Refraction: 1.560
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.42
ACD/KOC (pH 5.5): 818.65
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.42
ACD/KOC (pH 7.4): 818.65
Polar Surface Area: 26 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 156.8±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):  273.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00451  (Modified Grain method)
    Subcooled liquid VP: 0.00807 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):  146.7
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  287.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.266E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -3.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7665
   Biowin2 (Non-Linear Model)     :   0.3525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4487
   Biowin6 (MITI Non-Linear Model):   0.1392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8984
 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):  1.08 Pa (0.00807 mm Hg)
  Log Koa (Koawin est  ): 6.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-006 
       Octanol/air (Koa) model:  7.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000101 
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  5.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9239 E-12 cm3/molecule-sec
      Half-Life =    11.577 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.6
      Log Koc:  2.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.142E-002  L/mol-sec
  Kb Half-Life at pH 8:     112.327  days   
  Kb Half-Life at pH 7:       3.075  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.394 (BCF = 24.75)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      202.5  hours   (8.437 days)
    Half-Life from Model Lake :       2336  hours   (97.32 days)

 Removal In Wastewater Treatment:
    Total removal:               4.14  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.15            278          1000       
   Water     25              360          1000       
   Soil      69.6            720          1000       
   Sediment  0.251           3.24e+003    0          
     Persistence Time: 489 hr

Click to predict properties on the Chemicalize site


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