3-Bromo-2,5-furandione C4HBrO3 structure – Flashcards
Flashcard maker : Darren Farr
| Molecular Formula | C4HBrO3 |
| Average mass | 176.953 Da |
| Density | 2.3±0.1 g/cm3 |
| Boiling Point | 215.0±0.0 °C at 760 mmHg |
| Flash Point | 100.0±25.4 °C |
| Molar Refractivity | 27.7±0.3 cm3 |
| Polarizability | 11.0±0.5 10-24cm3 |
| Surface Tension | 71.5±3.0 dyne/cm |
| Molar Volume | 78.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.3±0.1 g/cm3 |
| Boiling Point: | 215.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.1±3.0 kJ/mol |
| Flash Point: | 100.0±25.4 °C |
| Index of Refraction: | 1.624 |
| Molar Refractivity: | 27.7±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.01 |
| ACD/LogD (pH 5.5): | 0.41 |
| ACD/BCF (pH 5.5): | 1.21 |
| ACD/KOC (pH 5.5): | 39.84 |
| ACD/LogD (pH 7.4): | 0.41 |
| ACD/BCF (pH 7.4): | 1.21 |
| ACD/KOC (pH 7.4): | 39.84 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 11.0±0.5 10-24cm3 |
| Surface Tension: | 71.5±3.0 dyne/cm |
| Molar Volume: | 78.4±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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.71 (Adapted Stein & Brown method) Melting Pt (deg C): 3.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.126 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1090 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1602e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.83E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.691E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -4.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6171 Biowin2 (Non-Linear Model) : 0.0189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8371 (weeks ) Biowin4 (Primary Survey Model) : 3.6278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2886 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1216 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): 15.7 Pa (0.118 mm Hg) Log Koa (Koawin est ): 6.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-007 Octanol/air (Koa) model: 7.85E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.89E-006 Mackay model : 1.53E-005 Octanol/air (Koa) model: 6.28E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7678 E-12 cm3/molecule-sec Half-Life = 3.864 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 46.374 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec Half-Life = 46.775 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.549 Log Koc: 0.190 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 = 0.849 (BCF = 7.067) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 7.83E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 996 hours (41.5 days) Half-Life from Model Lake : 1.098E+004 hours (457.4 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.31 85.7 1000 Water 29.2 360 1000 Soil 67.4 720 1000 Sediment 0.104 3.24e+003 0 Persistence Time: 476 hr
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