ChemSpider 2D Image | Ethyl bromoacetate | C4H7BrO2

Ethyl bromoacetate

  • Molecular FormulaC4H7BrO2
  • Average mass167.001 Da
  • Monoisotopic mass165.962936 Da
  • ChemSpider ID7462

More details:



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

Acetic acid, 2-bromo-, ethyl ester [ACD/Index Name]
Bromoacétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-Bromoacetate
Ethyl bromoacetate [ACD/IUPAC Name]
Ethyl α-bromoacetate
Ethyl-bromacetat [German] [ACD/IUPAC Name]
105-36-2 [RN]
203-290-9 [EINECS]
222036-66-0 [RN]
5-amino-2,3-dihydro-1H-isoindol-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

133973_ALDRICH [DBID]
17020_FLUKA [DBID]
AI3-28575 [DBID]
BRN 0506456 [DBID]
CCRIS 6802 [DBID]
HSDB 5069 [DBID]
MFCD00000191 [DBID]
NCGC00091081-01 [DBID]
NSC 8832 [DBID]
NSC8832 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strongoxidizing agents, water, strong acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-7/9-26-45 Alfa Aesar A10448
      10-26/27/28 Alfa Aesar A10448
      26/27/28 Alfa Aesar A10448
      6.1 Alfa Aesar A10448
      7/9-26-45 Alfa Aesar A10448
      Danger Alfa Aesar A10448
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A10448
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar A10448
      H300-H310-H330-H226 Alfa Aesar A10448
      P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar A10448
      Safety glasses, good ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      882 (estimated with error: 89) NIST Spectra mainlib_281841, replib_119052, replib_107317, replib_6349
      880 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 105362; 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
      873.4 (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: 105362; 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):

      873.2 (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: 105362; 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: 1.5±0.1 g/cm3
Boiling Point: 168.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 47.8±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.33
ACD/KOC (pH 5.5): 99.31
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.33
ACD/KOC (pH 7.4): 99.31
Polar Surface Area: 26 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 111.2±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) =  1.21
    Log Kow (Exper. database match) =  1.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  168.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7022
       log Kow used: 1.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-005  atm-m3/mole
   Group Method:   4.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.257E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (exp database)
  Log Kaw used:  -2.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.5680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7550
   Biowin6 (MITI Non-Linear Model):   0.6161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3394
 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):  204 Pa (1.53 mm Hg)
  Log Koa (Koawin est  ): 4.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-008 
       Octanol/air (Koa) model:  2.95E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-007 
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  2.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1824 E-12 cm3/molecule-sec
      Half-Life =     9.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   108.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.051E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.327  hours  
  Kb Half-Life at pH 7:       7.636  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.162 (BCF = 1.453)
       log Kow used: 1.12 (expkow database)

 Volatilization from Water:
    Henry LC:  4.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.18  hours
    Half-Life from Model Lake :      295.8  hours   (12.32 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                2.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            217          1000       
   Water     40.5            360          1000       
   Soil      48.7            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 326 hr




                    

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