ChemSpider 2D Image | 2-Methyl-2-propanyl 3-bromopropanoate | C7H13BrO2

2-Methyl-2-propanyl 3-bromopropanoate

  • Molecular FormulaC7H13BrO2
  • Average mass209.081 Da
  • Monoisotopic mass208.009888 Da
  • ChemSpider ID224614

More details:






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

2-Methyl-2-propanyl 3-bromopropanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-brompropanoat [German] [ACD/IUPAC Name]
3-Bromopropanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Propanoic acid, 3-bromo-, 1,1-dimethylethyl ester [ACD/Index Name]
1207175-04-9 [RN]
55666-43-8 [RN]
MFCD04974087 [MDL number]
T-BUTYL 3-BROMOPROPIONATE 97
T-BUTYL3-BROMOPROPIONATE
T-BUTYL3-BROMOPROPIONATE97
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

576743_ALDRICH [DBID]
NCIOpen2_004463 [DBID]
NSC82471 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 188.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 100.6±10.2 °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: 2.38
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.62
ACD/KOC (pH 5.5): 493.31
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.62
ACD/KOC (pH 7.4): 493.31
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:   9.09E-006  atm-m3/mole
 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 =   0.9567 E-12 cm3/molecule-sec
      Half-Life =    11.180 Days (12-hr day; 1.5E6 OH/cm3)
   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    :  48.21
      Log Koc:  1.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.340E-002  L/mol-sec
  Kb Half-Life at pH 8:     126.527  days   
  Kb Half-Life at pH 7:       3.464  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:  9.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      94.61  hours   (3.942 days)
    Half-Life from Model Lake :       1153  hours   (48.06 days)

 Removal In Wastewater Treatment:
    Total removal:               3.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.20  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.85            268          1000       
   Water     21.9            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 966 hr




                    

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