ChemSpider 2D Image | Methyl 3-bromo-2-(bromomethyl)propanoate | C5H8Br2O2

Methyl 3-bromo-2-(bromomethyl)propanoate

  • Molecular FormulaC5H8Br2O2
  • Average mass259.924 Da
  • Monoisotopic mass257.889099 Da
  • ChemSpider ID124277

More details:

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

22262-60-8 [RN]
3-Bromo-2-(bromométhyl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-bromo-2-(bromomethyl)propanoate [ACD/IUPAC Name]
Methyl 3-bromo-2-(bromomethyl)propionate
Methyl-3-brom-2-(brommethyl)propanoat [German] [ACD/IUPAC Name]
MFCD00011534 [MDL number]
Propanoic acid, 3-bromo-2-(bromomethyl)-, methyl ester [ACD/Index Name]
[22262-60-8] [RN]
139547-12-9 [RN]
3-Bromo-2-bromomethyl-propionic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

302392_ALDRICH [DBID]
CCRIS 4693 [DBID]
NCI60_005942 [DBID]
NSC620109 [DBID]
ZINC01615962 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 246.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 80.8±21.8 °C
Index of Refraction: 1.512
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.33
ACD/KOC (pH 5.5): 418.99
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.33
ACD/KOC (pH 7.4): 418.99
Polar Surface Area: 26 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 141.3±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0892  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  433.7
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1507.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-006  atm-m3/mole
   Group Method:   1.31E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.034E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7056
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7724  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5247
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5327
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.2 Pa (0.0838 mm Hg)
  Log Koa (Koawin est  ): 5.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-007 
       Octanol/air (Koa) model:  1.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.7E-006 
       Mackay model           :  2.15E-005 
       Octanol/air (Koa) model:  1.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9882 E-12 cm3/molecule-sec
      Half-Life =    10.824 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.85
      Log Koc:  1.578 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.816 (BCF = 6.546)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7207  hours   (300.3 days)
    Half-Life from Model Lake : 7.876E+004  hours   (3282 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.75            260          1000       
   Water     25.5            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 600 hr

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