ChemSpider 2D Image | LI6481MCM6 | C3H5BrO2

LI6481MCM6

  • Molecular FormulaC3H5BrO2
  • Average mass152.975 Da
  • Monoisotopic mass151.947281 Da
  • ChemSpider ID54945

More details:






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

202-499-2 [EINECS]
96-32-2 [RN]
Acetic acid, 2-bromo-, methyl ester [ACD/Index Name]
Bromoacétate de méthyle [French] [ACD/IUPAC Name]
LI6481MCM6
Methyl bromoacetate [ACD/IUPAC Name]
Methyl α-bromoacetate
Methyl-bromacetat [German] [ACD/IUPAC Name]
[96-32-2]
163886-16-6 [RN]
More...

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

157910_ALDRICH [DBID]
17050_FLUKA [DBID]
MFCD00000189 [DBID]
NSC 2642 [DBID]
NSC2642 [DBID]
UN2643 [DBID]
ZINC01641052 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-23-26-36/37/39-45-60 Alfa Aesar A10605
      25-34 Alfa Aesar A10605
      6.1 Alfa Aesar A10605
      Danger Alfa Aesar A10605
      Danger Biosynth Q-100976
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar A10605
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar A10605
      GHS05; GHS06 Biosynth Q-100976
      H301; H314; H335 Biosynth Q-100976
      H301-H311-H331-H314 Alfa Aesar A10605
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar A10605
      P261; P280; P301+P310; P305+P351+P338; P310 Biosynth Q-100976
  • Gas Chromatography
    • Retention Index (Kovats):

      783 (estimated with error: 89) NIST Spectra mainlib_228316, replib_4944, replib_186061
      810 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 96322; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      800.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 96322; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 244, 1982, 142-147.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      793 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 96322; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261.) NIST Spectra nist ri
      809.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 96322; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      792.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 96322; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXIII. Separation of primary C1-C12 straight-chain alkanols and C1-C12 n-alkyl acetates, monobromoacetates, dibromoacetates and tribromoacetates, J. Chromatogr., 287, 1984, 399-406.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 154.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.450
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 67.54
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 67.54
Polar Surface Area: 26 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 94.7±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  132 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.799e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8027
   Biowin2 (Non-Linear Model)     :   0.6160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7473
   Biowin6 (MITI Non-Linear Model):   0.6103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3134
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.13E+003 Pa (8.45 mm Hg)
  Log Koa (Koawin est  ): 3.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-009 
       Octanol/air (Koa) model:  1.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.62E-008 
       Mackay model           :  2.13E-007 
       Octanol/air (Koa) model:  1.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2171 E-12 cm3/molecule-sec
      Half-Life =    49.274 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.423
      Log Koc:  0.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.112E+001  L/mol-sec
  Kb Half-Life at pH 8:      17.310  hours  
  Kb Half-Life at pH 7:       7.212  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.72  hours
    Half-Life from Model Lake :      340.6  hours   (14.19 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.4            1.18e+003    1000       
   Water     42.3            360          1000       
   Soil      45.2            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 335 hr




                    

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