ChemSpider 2D Image | Ethyl alpha-bromoisovalerate | C7H13BrO2

Ethyl α-bromoisovalerate

  • Molecular FormulaC7H13BrO2
  • Average mass209.081 Da
  • Monoisotopic mass208.009888 Da
  • ChemSpider ID71400

More details:

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

2-Bromo-3-méthylbutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-bromo-3-methyl-, ethyl ester [ACD/Index Name]
Butyric acid, 2-bromo-3-methyl-, ethyl ester
Ethyl 2-bromo-3-methylbutanoate [ACD/IUPAC Name]
Ethyl 2-bromo-3-methylbutyrate
Ethyl α-bromoisovalerate
Ethyl α-bromoisovalerate
Ethyl-2-brom-3-methylbutanoat [German] [ACD/IUPAC Name]
α-Bromoisovaleric acid ethyl ester
α-Bromoisovaleric acid ethyl ester

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

AI3-52374 [DBID]
MFCD00026855 [DBID]
NSC 8866 [DBID]
NSC8866 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 184.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 72.5±11.9 °C
Index of Refraction: 1.456
Molar Refractivity: 43.9±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): 2.26
ACD/BCF (pH 5.5): 30.53
ACD/KOC (pH 5.5): 402.19
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.53
ACD/KOC (pH 7.4): 402.19
Polar Surface Area: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 161.5±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.721  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  186 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  269.2
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1043.7 mg/L

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

 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]:  7.368E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -2.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.120
      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)    :   0.4799
   Biowin6 (MITI Non-Linear Model):   0.2088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8226
 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):  87.5 Pa (0.656 mm Hg)
  Log Koa (Koawin est  ): 5.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-008 
       Octanol/air (Koa) model:  3.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-006 
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  2.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5354 E-12 cm3/molecule-sec
      Half-Life =     4.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.01
      Log Koc:  1.756 

 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 = 1.251 (BCF = 17.83)
       log Kow used: 2.53 (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:               6.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.01  percent
    Total to Air:                3.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.54            101          1000       
   Water     24.6            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.18            3.24e+003    0          
     Persistence Time: 430 hr


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