ChemSpider 2D Image | Ethyl 2-bromopentanoate | C7H13BrO2

Ethyl 2-bromopentanoate

  • Molecular FormulaC7H13BrO2
  • Average mass209.081 Da
  • Monoisotopic mass208.009888 Da
  • ChemSpider ID71403

More details:






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

2-Bromopentanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-bromopentanoate [ACD/IUPAC Name]
Ethyl α-bromovalerate
Ethyl-2-brompentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-bromo-, ethyl ester [ACD/Index Name]
[615-83-8]
210-450-1 [EINECS]
2-Bromopentanoic Acid Ethyl Ester
2-Bromovaleric acid ethyl ester
615-83-8 [RN]
More...

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

E14608_ALDRICH [DBID]
MFCD00000159 [DBID]
NSC8865 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1116 (estimated with error: 89) NIST Spectra mainlib_118308, replib_107718, replib_192975
      1163 (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: 615838; 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. II. Separation of homologous series of halogenoethyl esters of aliphatic monocarboxylic acids on OV-101, J. Chromatogr., 252, 1982, 293-296.) NIST Spectra nist ri
    • Retention Index (Linear):

      1085 (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: 615838; 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

Density: 1.3±0.1 g/cm3
Boiling Point: 191.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 77.2±0.0 °C
Index of Refraction: 1.458
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.75
ACD/KOC (pH 5.5): 468.11
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.75
ACD/KOC (pH 7.4): 468.11
Polar Surface Area: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 161.1±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.564  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  191 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  233
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  622.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.659E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -2.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7760
   Biowin2 (Non-Linear Model)     :   0.4197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9063  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8104  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6290
   Biowin6 (MITI Non-Linear Model):   0.4031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1200
 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):  68.5 Pa (0.514 mm Hg)
  Log Koa (Koawin est  ): 5.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-008 
       Octanol/air (Koa) model:  3.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-006 
       Mackay model           :  3.5E-006 
       Octanol/air (Koa) model:  3.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1530 E-12 cm3/molecule-sec
      Half-Life =     3.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.63
      Log Koc:  1.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.748E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.919  days   
  Kb Half-Life at pH 7:      29.193  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.308 (BCF = 20.31)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.96  hours
    Half-Life from Model Lake :      284.4  hours   (11.85 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                3.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.97            81.4         1000       
   Water     24.1            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.201           3.24e+003    0          
     Persistence Time: 434 hr




                    

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