Tribromacetic acid C2HBr3O2 structure – Flashcards
Flashcard maker : Brad Bledsoe
Contents
| 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
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
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
