ChemSpider 2D Image | Butyl 2-bromobutanoate | C8H15BrO2

Butyl 2-bromobutanoate

  • Molecular FormulaC8H15BrO2
  • Average mass223.107 Da
  • Monoisotopic mass222.025528 Da
  • ChemSpider ID86114

More details:

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

255-660-4 [EINECS]
2-Bromobutanoate de butyle [French] [ACD/IUPAC Name]
42115-48-0 [RN]
Butanoic acid, 2-bromo-, butyl ester [ACD/Index Name]
Butyl 2-bromobutanoate [ACD/IUPAC Name]
Butyl-2-brombutanoat [German] [ACD/IUPAC Name]
2-BROMOBUTYRIC ACID N-BUTYL ESTER
2-BROMOBUTYRICACIDN-BUTYLESTER
4536-26-9 [RN]
butyl 2-bromobutyrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-23172 [DBID]
NSC8205 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1216 (estimated with error: 89) NIST Spectra mainlib_131820
      1182 (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: 42115480; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. III. Separation of alkyl halogenopropionates and halogenobutyrates on OV-101, J. Chromatogr., 262, 1983, 316-320.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 212.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 91.4±10.3 °C
Index of Refraction: 1.459
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.12
ACD/KOC (pH 5.5): 816.54
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.12
ACD/KOC (pH 7.4): 816.54
Polar Surface Area: 26 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 177.6±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.113  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  74.83
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -2.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8778
   Biowin2 (Non-Linear Model)     :   0.7893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1736  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6367
   Biowin6 (MITI Non-Linear Model):   0.4090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8283
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 5.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  9.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  7.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6820 E-12 cm3/molecule-sec
      Half-Life =     2.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.9
      Log Koc:  2.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.332E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.440  days   
  Kb Half-Life at pH 7:      34.402  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.686 (BCF = 48.52)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.02  hours
    Half-Life from Model Lake :      256.4  hours   (10.68 days)

 Removal In Wastewater Treatment:
    Total removal:              10.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.36  percent
    Total to Air:                3.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.93            54.8         1000       
   Water     21.8            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.439           3.24e+003    0          
     Persistence Time: 447 hr

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