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Search term: C3H3Br3O2 (Found by molecular formula)
ChemSpider 2D Image | METHYL TRIBROMOACETATE | C3H3Br3O2

METHYL TRIBROMOACETATE

  • Molecular FormulaC3H3Br3O2
  • Average mass310.767 Da
  • Monoisotopic mass307.768280 Da
  • ChemSpider ID454080

More details:

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

3222-05-7 [RN]
Acetic acid, 2,2,2-tribromo-, methyl ester [ACD/Index Name]
METHYL TRIBROMOACETATE [ACD/IUPAC Name]
METHYL TRIBROMOACETATE, 99
Methyl-tribromacetat [German] [ACD/IUPAC Name]
Tribromoacétate de méthyle [French] [ACD/IUPAC Name]
207556-11-4 [RN]
methyl 2,2,2-tribromoacetate
Methyl tribromoacetatemissing
Methyl-d3 tribromoacetate
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1291 (estimated with error: 89) NIST Spectra mainlib_280931, replib_288222

    • Retention Index (Normal Alkane):

      1174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 3222057; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261.) NIST Spectra nist ri
      1170.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 3222057; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXIII. Separation of primary C1-C12 straight-chain alkanols and C1-C12 n-alkyl acetates, monobromoacetates, dibromoacetates and tribromoacetates, J. Chromatogr., 287, 1984, 399-406.) NIST Spectra nist ri

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

Density: 2.6±0.1 g/cm3
Boiling Point: 204.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 77.3±25.9 °C
Index of Refraction: 1.590
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.72
ACD/KOC (pH 5.5): 958.44
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.72
ACD/KOC (pH 7.4): 958.44
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 121.1±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0259  (Modified Grain method)
    Subcooled liquid VP: 0.0383 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):  209.1
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1729.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.065E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -4.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4513
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4896
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6714
 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):  5.11 Pa (0.0383 mm Hg)
  Log Koa (Koawin est  ): 6.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-007 
       Octanol/air (Koa) model:  2.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-005 
       Mackay model           :  4.7E-005 
       Octanol/air (Koa) model:  0.000179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0490 E-12 cm3/molecule-sec
      Half-Life =   218.464 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.65
      Log Koc:  1.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.438E+002  L/mol-sec
  Kb Half-Life at pH 8:      47.385  minutes
  Kb Half-Life at pH 7:       7.898  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.838 (BCF = 6.884)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3853  hours   (160.5 days)
    Half-Life from Model Lake : 4.218E+004  hours   (1758 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            5.24e+003    1000       
   Water     26.2            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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