Methyl vanillate C9H10O4 structure – Flashcards
Flashcard maker : Blake Terry
Contents
| Molecular Formula | C9H10O4 |
| Average mass | 182.173 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 286.0±0.0 °C at 760 mmHg |
| Flash Point | 120.2±15.8 °C |
| Molar Refractivity | 46.6±0.3 cm3 |
| Polarizability | 18.5±0.5 10-24cm3 |
| Surface Tension | 43.1±3.0 dyne/cm |
| Molar Volume | 149.8±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 286.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.6±3.0 kJ/mol |
| Flash Point: | 120.2±15.8 °C |
| Index of Refraction: | 1.534 |
| Molar Refractivity: | 46.6±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.54 |
| ACD/LogD (pH 5.5): | 1.69 |
| ACD/BCF (pH 5.5): | 11.35 |
| ACD/KOC (pH 5.5): | 197.97 |
| ACD/LogD (pH 7.4): | 1.65 |
| ACD/BCF (pH 7.4): | 10.25 |
| ACD/KOC (pH 7.4): | 178.74 |
| Polar Surface Area: | 56 Å2 |
| Polarizability: | 18.5±0.5 10-24cm3 |
| Surface Tension: | 43.1±3.0 dyne/cm |
| Molar Volume: | 149.8±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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.73 (Adapted Stein & Brown method) Melting Pt (deg C): 73.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000631 (Modified Grain method) MP (exp database): 64 deg C BP (exp database): 286 deg C Subcooled liquid VP: 0.00146 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): 1495 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2394.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-010 atm-m3/mole Group Method: 1.81E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.012E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -8.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0827 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9351 (weeks ) Biowin4 (Primary Survey Model) : 3.9307 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7988 Biowin6 (MITI Non-Linear Model): 0.8725 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8212 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): 0.195 Pa (0.00146 mm Hg) Log Koa (Koawin est ): 9.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E-005 Octanol/air (Koa) model: 0.00185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000556 Mackay model : 0.00123 Octanol/air (Koa) model: 0.129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.4491 E-12 cm3/molecule-sec Half-Life = 1.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 91.24 Log Koc: 1.960 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.137E-002 L/mol-sec Kb Half-Life at pH 8: 1.931 years Kb Half-Life at pH 7: 19.315 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.703 (BCF = 5.042) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 1.81E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.366E+005 hours (1.819E+004 days) Half-Life from Model Lake : 4.763E+006 hours (1.985E+005 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.0352 24.6 1000 Water 25.1 360 1000 Soil 74.8 720 1000 Sediment 0.0743 3.24e+003 0 Persistence Time: 682 hr
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