Vanillyl alcohol C8H10O3 structure – Flashcards
Flashcard maker : Robert Carter
Contents
| Molecular Formula | C8H10O3 |
| Average mass | 154.163 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 313.1±27.0 °C at 760 mmHg |
| Flash Point | 143.2±23.7 °C |
| Molar Refractivity | 41.3±0.3 cm3 |
| Polarizability | 16.4±0.5 10-24cm3 |
| Surface Tension | 49.0±3.0 dyne/cm |
| Molar Volume | 125.7±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: | 313.1±27.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.5±3.0 kJ/mol |
| Flash Point: | 143.2±23.7 °C |
| Index of Refraction: | 1.570 |
| Molar Refractivity: | 41.3±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.00 |
| ACD/LogD (pH 5.5): | 0.29 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 34.45 |
| ACD/LogD (pH 7.4): | 0.29 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 34.32 |
| Polar Surface Area: | 50 Å2 |
| Polarizability: | 16.4±0.5 10-24cm3 |
| Surface Tension: | 49.0±3.0 dyne/cm |
| Molar Volume: | 125.7±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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.23 (Adapted Stein & Brown method) Melting Pt (deg C): 78.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-005 (Modified Grain method) MP (exp database): 115 deg C Subcooled liquid VP: 0.000208 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): 1.03e+005 log Kow used: 0.42 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2000 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1634e+005 mg/L Wat Sol (Exper. database match) = 2000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-012 atm-m3/mole Group Method: 4.66E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.298E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -10.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0806 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0167 (weeks ) Biowin4 (Primary Survey Model) : 3.8716 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6435 Biowin6 (MITI Non-Linear Model): 0.7587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8544 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): 0.0277 Pa (0.000208 mm Hg) Log Koa (Koawin est ): 10.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000108 Octanol/air (Koa) model: 0.0118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00389 Mackay model : 0.00858 Octanol/air (Koa) model: 0.485 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1644 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.118 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.43 Log Koc: 1.266 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: 0.42 (estimated) Volatilization from Water: Henry LC: 4.66E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.56E+008 hours (6.5E+006 days) Half-Life from Model Lake : 1.702E+009 hours (7.091E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000109 6.24 1000 Water 37.7 360 1000 Soil 62.3 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 588 hr
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