Scopoletin C10H8O4 structure – Flashcards
Flashcard maker : Lesly Ford
Contents
| Molecular Formula | C10H8O4 |
| Average mass | 192.168 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 413.5±45.0 °C at 760 mmHg |
| Flash Point | 172.4±22.2 °C |
| Molar Refractivity | 48.3±0.3 cm3 |
| Polarizability | 19.2±0.5 10-24cm3 |
| Surface Tension | 54.7±3.0 dyne/cm |
| Molar Volume | 139.5±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 413.5±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 69.2±3.0 kJ/mol |
| Flash Point: | 172.4±22.2 °C |
| Index of Refraction: | 1.609 |
| Molar Refractivity: | 48.3±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.28 |
| ACD/LogD (pH 5.5): | 1.58 |
| ACD/BCF (pH 5.5): | 9.40 |
| ACD/KOC (pH 5.5): | 172.86 |
| ACD/LogD (pH 7.4): | 1.47 |
| ACD/BCF (pH 7.4): | 7.22 |
| ACD/KOC (pH 7.4): | 132.71 |
| Polar Surface Area: | 56 Å2 |
| Polarizability: | 19.2±0.5 10-24cm3 |
| Surface Tension: | 54.7±3.0 dyne/cm |
| Molar Volume: | 139.5±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) = 0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.62 (Adapted Stein & Brown method) Melting Pt (deg C): 116.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-007 (Modified Grain method) MP (exp database): 204 deg C Subcooled liquid VP: 2.38E-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): 8879 log Kow used: 0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12090 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.657E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.86 (KowWin est) Log Kaw used: -8.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0780 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9130 (weeks ) Biowin4 (Primary Survey Model) : 3.9162 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7728 Biowin6 (MITI Non-Linear Model): 0.8252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8492 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): 0.00317 Pa (2.38E-005 mm Hg) Log Koa (Koawin est ): 9.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000945 Octanol/air (Koa) model: 0.00102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.033 Mackay model : 0.0703 Octanol/air (Koa) model: 0.0752 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.2021 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.193 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 172 Log Koc: 2.235 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: 0.86 (estimated) Volatilization from Water: Henry LC: 4.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.896E+007 hours (7.901E+005 days) Half-Life from Model Lake : 2.069E+008 hours (8.62E+006 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 0.00132 4.29 1000 Water 35.6 360 1000 Soil 64.3 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 601 hr
