ChemSpider 2D Image | tert-Butyl 2-bromopropanoate | C7H13BrO2

tert-Butyl 2-bromopropanoate

  • Molecular FormulaC7H13BrO2
  • Average mass209.081 Da
  • Monoisotopic mass208.009888 Da
  • ChemSpider ID474655

More details:






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

2-Bromopropanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Bromopropionic acid tert-butyl ester
2-Methyl-2-propanyl 2-bromopropanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-brompropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-bromo-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 2-bromopropanoate
2-Bromo-propionicacidtert-butylester
2-BROMOPROPIONICACIDTERT-BUTYLESTER
39149-80-9 [RN]
tert-Butyl 2-Bromopropionate
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 170.2±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 63.3±11.9 °C
Index of Refraction: 1.457
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.50
ACD/KOC (pH 5.5): 438.94
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.50
ACD/KOC (pH 7.4): 438.94
Polar Surface Area: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 161.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.816  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  289.9
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1532.9 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]:  7.744E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -2.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.090
      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)    :   0.5492
   Biowin6 (MITI Non-Linear Model):   0.2239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5486
 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):  98.9 Pa (0.742 mm Hg)
  Log Koa (Koawin est  ): 5.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-008 
       Octanol/air (Koa) model:  3.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-006 
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  2.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7328 E-12 cm3/molecule-sec
      Half-Life =    14.596 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.25
      Log Koc:  1.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.652  days   
  Kb Half-Life at pH 7:      76.521  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.222 (BCF = 16.68)
       log Kow used: 2.50 (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:               6.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.93  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       4.65            350          1000       
   Water     20.9            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 825 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form