Methyl gallate C8H8O5 structure – Flashcards
Flashcard maker : Marguerite Castillo
Contents
| Molecular Formula | C8H8O5 |
| Average mass | 184.146 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 450.1±40.0 °C at 760 mmHg |
| Flash Point | 190.8±20.8 °C |
| Molar Refractivity | 43.7±0.3 cm3 |
| Polarizability | 17.3±0.5 10-24cm3 |
| Surface Tension | 72.0±3.0 dyne/cm |
| Molar Volume | 122.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Spectroscopy
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 450.1±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 73.6±3.0 kJ/mol |
| Flash Point: | 190.8±20.8 °C |
| Index of Refraction: | 1.631 |
| Molar Refractivity: | 43.7±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.54 |
| ACD/LogD (pH 5.5): | 1.24 |
| ACD/BCF (pH 5.5): | 5.17 |
| ACD/KOC (pH 5.5): | 112.72 |
| ACD/LogD (pH 7.4): | 1.13 |
| ACD/BCF (pH 7.4): | 3.95 |
| ACD/KOC (pH 7.4): | 86.03 |
| Polar Surface Area: | 87 Å2 |
| Polarizability: | 17.3±0.5 10-24cm3 |
| Surface Tension: | 72.0±3.0 dyne/cm |
| Molar Volume: | 122.6±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) = 0.81 Log Kow (Exper. database match) = 0.86 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.25 (Adapted Stein & Brown method) Melting Pt (deg C): 130.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method) MP (exp database): 261.5 deg C Subcooled liquid VP: 2.01E-005 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): 3.682e+004 log Kow used: 0.86 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.06e+004 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18582 mg/L Wat Sol (Exper. database match) = 10600.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-017 atm-m3/mole Group Method: 3.38E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.422E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.86 (exp database) Log Kaw used: -14.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1815 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1016 (weeks ) Biowin4 (Primary Survey Model) : 3.9301 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7176 Biowin6 (MITI Non-Linear Model): 0.7991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9797 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): 0.00268 Pa (2.01E-005 mm Hg) Log Koa (Koawin est ): 15.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00112 Octanol/air (Koa) model: 1.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0389 Mackay model : 0.0822 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.3737 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.469 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 343.2 Log Koc: 2.536 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.238E-002 L/mol-sec Kb Half-Life at pH 8: 358.494 days Kb Half-Life at pH 7: 9.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.86 (expkow database) Volatilization from Water: Henry LC: 3.38E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.351E+013 hours (9.794E+011 days) Half-Life from Model Lake : 2.564E+014 hours (1.068E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.98e-009 2.94 1000 Water 35.6 360 1000 Soil 64.3 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 602 hr
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