ChemSpider 2D Image | MFCD02602058 | C10H10Br2O2

MFCD02602058

  • Molecular FormulaC10H10Br2O2
  • Average mass321.993 Da
  • Monoisotopic mass319.904755 Da
  • ChemSpider ID214445

More details:

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

2,3-Dibromo-3-phénylpropanoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α,β-dibromo-, methyl ester [ACD/Index Name]
Methyl 2,3-dibromo-3-phenylpropanoate [ACD/IUPAC Name]
Methyl-2,3-dibrom-3-phenylpropanoat [German] [ACD/IUPAC Name]
MFCD02602058
21770-48-9 [RN]
24886-63-3 [RN]
52777-73-8 [RN]
Hydrocinnamic acid, α,β-dibromo-, methyl ester
METHYL 2,3-DIBROMO-3-PHENYL-PROPANOATE
More...

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

NCIOpen2_007545 [DBID]
NSC56761 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 301.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 135.9±26.5 °C
Index of Refraction: 1.583
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.77
ACD/KOC (pH 5.5): 1779.15
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.77
ACD/KOC (pH 7.4): 1779.15
Polar Surface Area: 26 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 186.2±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000221  (Modified Grain method)
    Subcooled liquid VP: 0.000737 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.05
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.670E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -4.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8042
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2725
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2548
 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):  0.0983 Pa (0.000737 mm Hg)
  Log Koa (Koawin est  ): 8.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-005 
       Octanol/air (Koa) model:  3.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  0.00247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4743 E-12 cm3/molecule-sec
      Half-Life =     4.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  720.9
      Log Koc:  2.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.909E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.757  days   
  Kb Half-Life at pH 7:      27.573  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.696 (BCF = 49.69)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4204  hours   (175.2 days)
    Half-Life from Model Lake : 4.602E+004  hours   (1917 days)

 Removal In Wastewater Treatment:
    Total removal:               6.75  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.914           104          1000       
   Water     15.8            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.46            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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