ChemSpider 2D Image | Ethyl 2-bromo-2-methylbutanoate | C7H13BrO2

Ethyl 2-bromo-2-methylbutanoate

  • Molecular FormulaC7H13BrO2
  • Average mass209.081 Da
  • Monoisotopic mass208.009888 Da
  • ChemSpider ID191683

More details:

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

2-Bromo-2-méthylbutanoate d'éthyle [French] [ACD/IUPAC Name]
5398-71-0 [RN]
Butanoic acid, 2-bromo-2-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-bromo-2-methylbutanoate [ACD/IUPAC Name]
Ethyl-2-brom-2-methylbutanoat [German] [ACD/IUPAC Name]
2-BROMO-2-METHYLBUTANOIC ACID ETHYL ESTER
61204-00-0 [RN]
MFCD00043895 [MDL number]

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

NSC4543 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 181.6±8.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.8±3.0 kJ/mol
    Flash Point: 70.9±11.9 °C
    Index of Refraction: 1.459
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.50
    ACD/KOC (pH 5.5): 483.55
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.50
    ACD/KOC (pH 7.4): 483.55
    Polar Surface Area: 26 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 160.8±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.446  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  250.9
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  914.66 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]:  4.890E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -2.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5921
   Biowin2 (Non-Linear Model)     :   0.1143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6983
   Biowin6 (MITI Non-Linear Model):   0.4246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8461
 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):  54.3 Pa (0.407 mm Hg)
  Log Koa (Koawin est  ): 5.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-008 
       Octanol/air (Koa) model:  3.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-006 
       Mackay model           :  4.42E-006 
       Octanol/air (Koa) model:  2.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3386 E-12 cm3/molecule-sec
      Half-Life =     4.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.67
      Log Koc:  1.730 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.279 (BCF = 19)
       log Kow used: 2.57 (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:               6.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       3.35            110          1000       
   Water     20.2            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 835 hr

    Click to predict properties on the Chemicalize site


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