Tribromacetic acid C2HBr3O2 structure – Flashcards

Flashcard maker : Brad Bledsoe
Molecular Formula C2HBr3O2
Average mass 296.740 Da
Density 3.1±0.1 g/cm3
Boiling Point 245.0±0.0 °C at 760 mmHg
Flash Point 97.0±25.9 °C
Molar Refractivity 36.0±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 78.5±3.0 dyne/cm
Molar Volume 95.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      131 °C TCI T0351
      130-133 °C Alfa Aesar
      130-133 °C Oxford University Chemical Safety Data (No longer updated) More details
      131.5 °C Jean-Claude Bradley Open Melting Point Dataset 16158
      132 °C Jean-Claude Bradley Open Melting Point Dataset 21257, 8604
      130-133 °C Alfa Aesar B24367
    • Experimental Boiling Point:

      244-246 °C Alfa Aesar
      245 °C Oxford University Chemical Safety Data (No longer updated) More details
      244-246 °C Alfa Aesar B24367
    • Experimental LogP:

      3.329 Vitas-M STL089890
    • Experimental Flash Point:

  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      131 °C TCI
      131 °C TCI T0351
  • Miscellaneous
    • Appearance:

      crystalline powder or chunks Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar B24367
      34 Alfa Aesar B24367
      8 Alfa Aesar B24367
      Danger Alfa Aesar B24367
      Danger Biosynth W-104381
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B24367
      GHS05 Biosynth W-104381
      H314 Alfa Aesar B24367
      H314 Biosynth W-104381
      IRRITANT Matrix Scientific 097555
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B24367
      P280; P305+P351+P338; P310 Biosynth W-104381
      Safety glasses, adequate ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1381 (estimated with error: 89) NIST Spectra mainlib_230154

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

Density: 3.1±0.1 g/cm3
Boiling Point: 245.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.1±6.0 kJ/mol
Flash Point: 97.0±25.9 °C
Index of Refraction: 1.676
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 78.5±3.0 dyne/cm
Molar Volume: 95.8±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) = 1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 290.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000279 (Modified Grain method)
 MP (exp database): 132 deg C
 BP (exp database): 245 dec deg C
 Subcooled liquid VP: 0.0033 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): 1102
 log Kow used: 1.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13940 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.38E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.885E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.71 (KowWin est)
 Log Kaw used: -7.465 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.175
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3565
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7827 (weeks )
 Biowin4 (Primary Survey Model) : 3.7579 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3684
 Biowin6 (MITI Non-Linear Model): 0.0021
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.7659
 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): 0.44 Pa (0.0033 mm Hg)
 Log Koa (Koawin est ): 9.175
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.82E-006 
 Octanol/air (Koa) model: 0.000367 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000246 
 Mackay model : 0.000545 
 Octanol/air (Koa) model: 0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5200 E-12 cm3/molecule-sec
 Half-Life = 20.569 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000396 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.738
 Log Koc: 0.437 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 1.71 (estimated)

 Volatilization from Water:
 Henry LC: 8.38E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.204E+006 hours (5.015E+004 days)
 Half-Life from Model Lake : 1.313E+007 hours (5.471E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.96 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0169 494 1000 
 Water 26.4 360 1000 
 Soil 73.5 720 1000 
 Sediment 0.0715 3.24e+003 0 
 Persistence Time: 675 hr
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