(±)-methyl mandelate C9H10O3 structure – Flashcards
Flashcard maker : Donna Chou
Contents
| Molecular Formula | C9H10O3 |
| Average mass | 166.174 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 258.1±0.0 °C at 760 mmHg |
| Flash Point | 113.1±14.5 °C |
| Molar Refractivity | 43.7±0.3 cm3 |
| Polarizability | 17.3±0.5 10-24cm3 |
| Surface Tension | 45.0±3.0 dyne/cm |
| Molar Volume | 140.5±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 258.1±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.4±3.0 kJ/mol |
| Flash Point: | 113.1±14.5 °C |
| Index of Refraction: | 1.535 |
| Molar Refractivity: | 43.7±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.90 |
| ACD/LogD (pH 5.5): | 1.14 |
| ACD/BCF (pH 5.5): | 4.35 |
| ACD/KOC (pH 5.5): | 99.62 |
| ACD/LogD (pH 7.4): | 1.14 |
| ACD/BCF (pH 7.4): | 4.35 |
| ACD/KOC (pH 7.4): | 99.62 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 17.3±0.5 10-24cm3 |
| Surface Tension: | 45.0±3.0 dyne/cm |
| Molar Volume: | 140.5±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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.08 (Adapted Stein & Brown method) Melting Pt (deg C): 37.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000573 (Modified Grain method) MP (exp database): 58 deg C Subcooled liquid VP: 0.00116 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): 7.135e+004 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91004 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.756E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -4.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1294 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1541 (weeks ) Biowin4 (Primary Survey Model) : 3.9713 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7544 Biowin6 (MITI Non-Linear Model): 0.8871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8352 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.155 Pa (0.00116 mm Hg) Log Koa (Koawin est ): 4.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-005 Octanol/air (Koa) model: 9.42E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0007 Mackay model : 0.00155 Octanol/air (Koa) model: 7.54E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0884 E-12 cm3/molecule-sec Half-Life = 1.509 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.107 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.005E-001 L/mol-sec Kb Half-Life at pH 8: 16.028 days Kb Half-Life at pH 7: 160.281 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 2.21E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 342.8 hours (14.28 days) Half-Life from Model Lake : 3848 hours (160.3 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.33 36.2 1000 Water 45.2 360 1000 Soil 51.4 720 1000 Sediment 0.0855 3.24e+003 0 Persistence Time: 359 hr
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