2-Bromo-3-methylbutanoic anhydride C10H16Br2O3 structure – Flashcards
Flashcard maker : Claire Forth
| Molecular Formula | C10H16Br2O3 |
| Average mass | 344.040 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 302.6±27.0 °C at 760 mmHg |
| Flash Point | 136.8±23.7 °C |
| Molar Refractivity | 65.5±0.3 cm3 |
| Polarizability | 26.0±0.5 10-24cm3 |
| Surface Tension | 38.6±3.0 dyne/cm |
| Molar Volume | 222.1±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 302.6±27.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.3±3.0 kJ/mol |
| Flash Point: | 136.8±23.7 °C |
| Index of Refraction: | 1.501 |
| Molar Refractivity: | 65.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.36 |
| ACD/LogD (pH 5.5): | 2.73 |
| ACD/BCF (pH 5.5): | 70.05 |
| ACD/KOC (pH 5.5): | 728.72 |
| ACD/LogD (pH 7.4): | 2.73 |
| ACD/BCF (pH 7.4): | 70.05 |
| ACD/KOC (pH 7.4): | 728.72 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 26.0±0.5 10-24cm3 |
| Surface Tension: | 38.6±3.0 dyne/cm |
| Molar Volume: | 222.1±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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.10 (Adapted Stein & Brown method) Melting Pt (deg C): 30.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0103 (Modified Grain method) Subcooled liquid VP: 0.0116 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): 29.45 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 251.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.583E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -3.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4914 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4968 (weeks-months) Biowin4 (Primary Survey Model) : 3.4221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3189 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5726 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): 1.55 Pa (0.0116 mm Hg) Log Koa (Koawin est ): 6.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-006 Octanol/air (Koa) model: 1.33E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-005 Mackay model : 0.000155 Octanol/air (Koa) model: 0.000107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8682 E-12 cm3/molecule-sec Half-Life = 3.729 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 44.751 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.45 Log Koc: 1.822 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.801E+005 L/mol-sec Kb Half-Life at pH 8: 3.849 seconds Kb Half-Life at pH 7: 38.488 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.427 (BCF = 26.72) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 2.59E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 421.2 hours (17.55 days) Half-Life from Model Lake : 4750 hours (197.9 days) Removal In Wastewater Treatment: Total removal: 4.24 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.98 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.74 89.5 1000 Water 20.3 900 1000 Soil 77.6 1.8e+003 1000 Sediment 0.276 8.1e+003 0 Persistence Time: 1.03e+003 hr
