2-Bromo-3-phenylpropanoic acid C9H9BrO2 structure – Flashcards
Flashcard maker : Noel Macdonald
Contents
| Molecular Formula | C9H9BrO2 |
| Average mass | 229.071 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 301.6±22.0 °C at 760 mmHg |
| Flash Point | 136.2±22.3 °C |
| Molar Refractivity | 49.7±0.3 cm3 |
| Polarizability | 19.7±0.5 10-24cm3 |
| Surface Tension | 52.2±3.0 dyne/cm |
| Molar Volume | 146.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 301.6±22.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.2±3.0 kJ/mol |
| Flash Point: | 136.2±22.3 °C |
| Index of Refraction: | 1.591 |
| Molar Refractivity: | 49.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.46 |
| ACD/LogD (pH 5.5): | -0.47 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.51 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 19.7±0.5 10-24cm3 |
| Surface Tension: | 52.2±3.0 dyne/cm |
| Molar Volume: | 146.9±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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.06 (Adapted Stein & Brown method) Melting Pt (deg C): 99.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00012 (Modified Grain method) Subcooled liquid VP: 0.000633 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): 502 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 863.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.205E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -6.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8478 Biowin2 (Non-Linear Model) : 0.1587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0337 (weeks ) Biowin4 (Primary Survey Model) : 3.8745 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2433 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8353 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): 0.0844 Pa (0.000633 mm Hg) Log Koa (Koawin est ): 9.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E-005 Octanol/air (Koa) model: 0.000323 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00128 Mackay model : 0.00284 Octanol/air (Koa) model: 0.0252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2958 E-12 cm3/molecule-sec Half-Life = 1.699 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.387 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 79.84 Log Koc: 1.902 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: 2.56 (estimated) Volatilization from Water: Henry LC: 6.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.311E+005 hours (5462 days) Half-Life from Model Lake : 1.43E+006 hours (5.959E+004 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.116 40.8 1000 Water 18.7 360 1000 Soil 81 720 1000 Sediment 0.144 3.24e+003 0 Persistence Time: 736 hr
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