o-Vanillin C8H8O3 structure – Flashcards
Flashcard maker : Dennis Jennings
Contents
| Molecular Formula | C8H8O3 |
| Average mass | 152.147 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 265.5±0.0 °C at 760 mmHg |
| Flash Point | 94.0±15.3 °C |
| Molar Refractivity | 41.6±0.3 cm3 |
| Polarizability | 16.5±0.5 10-24cm3 |
| Surface Tension | 47.3±3.0 dyne/cm |
| Molar Volume | 123.5±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: | 265.5±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: | 94.0±15.3 °C |
| Index of Refraction: | 1.588 |
| Molar Refractivity: | 41.6±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.40 |
| ACD/LogD (pH 5.5): | 1.63 |
| ACD/BCF (pH 5.5): | 10.13 |
| ACD/KOC (pH 5.5): | 182.50 |
| ACD/LogD (pH 7.4): | 1.56 |
| ACD/BCF (pH 7.4): | 8.70 |
| ACD/KOC (pH 7.4): | 156.69 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 16.5±0.5 10-24cm3 |
| Surface Tension: | 47.3±3.0 dyne/cm |
| Molar Volume: | 123.5±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) = 1.83 Log Kow (Exper. database match) = 1.37 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.30 (Adapted Stein & Brown method) Melting Pt (deg C): 71.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0031 (Modified Grain method) MP (exp database): 44.5 deg C BP (exp database): 265.5 deg C Subcooled liquid VP: 0.00467 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): 5019 log Kow used: 1.37 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11030 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-007 atm-m3/mole Group Method: 2.81E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.237E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (exp database) Log Kaw used: -5.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2075 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8835 (weeks ) Biowin4 (Primary Survey Model) : 3.9417 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9554 Biowin6 (MITI Non-Linear Model): 0.9555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8515 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): 0.623 Pa (0.00467 mm Hg) Log Koa (Koawin est ): 6.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.82E-006 Octanol/air (Koa) model: 1.35E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000174 Mackay model : 0.000385 Octanol/air (Koa) model: 0.000108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3410 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.694 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00028 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.25 Log Koc: 1.594 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 = 0.355 (BCF = 2.264) log Kow used: 1.37 (expkow database) Volatilization from Water: Henry LC: 1.04E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6945 hours (289.4 days) Half-Life from Model Lake : 7.587E+004 hours (3161 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.738 9.39 1000 Water 36.9 360 1000 Soil 62.3 720 1000 Sediment 0.0825 3.24e+003 0 Persistence Time: 435 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
