ChemSpider 2D Image | Isopropyl 2-bromo-2-methylpropanoate | C7H13BrO2

Isopropyl 2-bromo-2-methylpropanoate

  • Molecular FormulaC7H13BrO2
  • Average mass209.081 Da
  • Monoisotopic mass208.009888 Da
  • ChemSpider ID2075167

More details:

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

1-Methylethyl 2-bromo-2-methylpropanoate
257-158-0 [EINECS]
2-Bromo-2-méthylpropanoate d'isopropyle [French] [ACD/IUPAC Name]
51368-55-9 [RN]
Isopropyl 2-bromo-2-methylpropanoate [ACD/IUPAC Name]
isopropyl 2-bromo-2-methylpropionate
Isopropyl-2-brom-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-bromo-2-methyl-, 1-methylethyl ester [ACD/Index Name]
[51368-55-9] [RN]
2-bromo-2-methylpropanoic acid isopropyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00164799 [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: 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): 2.23
    ACD/BCF (pH 5.5): 29.28
    ACD/KOC (pH 5.5): 390.26
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.28
    ACD/KOC (pH 7.4): 390.26
    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 =   2.5466 E-12 cm3/molecule-sec
      Half-Life =     4.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.402 Hrs
   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    :  41.76
      Log Koc:  1.621 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.071E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.490  days   
  Kb Half-Life at pH 7:      74.900  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       3.38            101          1000       
   Water     21              900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.172           8.1e+003     0          
     Persistence Time: 811 hr

    Click to predict properties on the Chemicalize site


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