ChemSpider 2D Image | Ethyl 2-bromo-2-methylpropanoate | C6H11BrO2

Ethyl 2-bromo-2-methylpropanoate

  • Molecular FormulaC6H11BrO2
  • Average mass195.054 Da
  • Monoisotopic mass193.994232 Da
  • ChemSpider ID11252

More details:

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

209-980-6 [EINECS]
2-Bromo-2-méthylpropanoate d'éthyle [French] [ACD/IUPAC Name]
600-00-0 [RN]
Ethyl 2-bromo-2-methylpropanoate [ACD/IUPAC Name]
ethyl 2-bromo-2-methylpropionate
Ethyl 2-Bromoisobutyrate
Ethyl bromoisobutyrate
Ethyl α-bromoisobutyrate
Ethyl α-bromo-α-methylpropionate
Ethyl α-bromo-α-methylpropionate
More...

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

1098947 [Beilstein] [DBID]
[600-00-0] [DBID] [RN]
17440_FLUKA [DBID]
BR-44019 [DBID]
CCRIS 4693 [DBID]
CCRIS 6546 [DBID]
E14403_ALDRICH [DBID]
NSC 402034 [DBID]
NSC 9465 [DBID]
NSC402034 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 164.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.71
ACD/KOC (pH 5.5): 293.98
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.71
ACD/KOC (pH 7.4): 293.98
Polar Surface Area: 26 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 144.3±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163 deg C
    VP  (exp database):  2.61E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  777.8
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2938.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.194E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -2.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5988
   Biowin2 (Non-Linear Model)     :   0.1361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6906
   Biowin6 (MITI Non-Linear Model):   0.4186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8201
 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):  348 Pa (2.61 mm Hg)
  Log Koa (Koawin est  ): 4.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-009 
       Octanol/air (Koa) model:  1.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-007 
       Mackay model           :  6.9E-007 
       Octanol/air (Koa) model:  1.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3733 E-12 cm3/molecule-sec
      Half-Life =     7.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    93.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.01
      Log Koc:  1.432 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.425E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.630  days   
  Kb Half-Life at pH 7:      56.297  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.901 (BCF = 7.956)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.71  hours
    Half-Life from Model Lake :      321.2  hours   (13.39 days)

 Removal In Wastewater Treatment:
    Total removal:               4.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                2.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.93            187          1000       
   Water     28              900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 700 hr

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