Protoanemonin C5H4O2 structure – Flashcards
Flashcard maker : Judith Simpson
| Molecular Formula | C5H4O2 |
| Average mass | 96.084 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 219.0±9.0 °C at 760 mmHg |
| Flash Point | 81.5±16.1 °C |
| Molar Refractivity | 24.5±0.4 cm3 |
| Polarizability | 9.7±0.5 10-24cm3 |
| Surface Tension | 31.2±5.0 dyne/cm |
| Molar Volume | 84.3±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 219.0±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.5±3.0 kJ/mol |
| Flash Point: | 81.5±16.1 °C |
| Index of Refraction: | 1.492 |
| Molar Refractivity: | 24.5±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.18 |
| ACD/LogD (pH 5.5): | 0.23 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 31.82 |
| ACD/LogD (pH 7.4): | 0.23 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 31.82 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 9.7±0.5 10-24cm3 |
| Surface Tension: | 31.2±5.0 dyne/cm |
| Molar Volume: | 84.3±5.0 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) = -0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.05 (Adapted Stein & Brown method) Melting Pt (deg C): -23.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.462 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 45 @ 1.5 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.49e+005 log Kow used: -0.11 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+004 mg/L ( deg C) Exper. Ref: MERCK (1989) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17177 mg/L Wat Sol (Exper. database match) = 10000.00 Exper. Ref: MERCK (1989) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.920E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.11 (KowWin est) Log Kaw used: -1.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8760 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1270 (weeks ) Biowin4 (Primary Survey Model) : 3.9381 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7948 Biowin6 (MITI Non-Linear Model): 0.9099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7138 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): 56.1 Pa (0.421 mm Hg) Log Koa (Koawin est ): 1.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E-008 Octanol/air (Koa) model: 1.51E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.93E-006 Mackay model : 4.28E-006 Octanol/air (Koa) model: 1.21E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.7000 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.583 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.55 Log Koc: 1.063 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: -0.11 (estimated) Volatilization from Water: Henry LC: 0.000308 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.864 hours Half-Life from Model Lake : 113.4 hours (4.726 days) Removal In Wastewater Treatment: Total removal: 14.13 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.57 percent Total to Air: 12.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.83 4.48 1000 Water 59.3 360 1000 Soil 37.7 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 148 hr
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