zingerone C11H14O3 structure – Flashcards
Flashcard maker : Ben Stevenson
Contents
| Molecular Formula | C11H14O3 |
| Average mass | 194.227 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 323.0±27.0 °C at 760 mmHg |
| Flash Point | 123.7±17.2 °C |
| Molar Refractivity | 53.7±0.3 cm3 |
| Polarizability | 21.3±0.5 10-24cm3 |
| Surface Tension | 40.2±3.0 dyne/cm |
| Molar Volume | 174.8±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 323.0±27.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.7±3.0 kJ/mol |
| Flash Point: | 123.7±17.2 °C |
| Index of Refraction: | 1.526 |
| Molar Refractivity: | 53.7±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.64 |
| ACD/LogD (pH 5.5): | 1.10 |
| ACD/BCF (pH 5.5): | 4.01 |
| ACD/KOC (pH 5.5): | 94.10 |
| ACD/LogD (pH 7.4): | 1.10 |
| ACD/BCF (pH 7.4): | 4.00 |
| ACD/KOC (pH 7.4): | 93.88 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 21.3±0.5 10-24cm3 |
| Surface Tension: | 40.2±3.0 dyne/cm |
| Molar Volume: | 174.8±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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.81 (Adapted Stein & Brown method) Melting Pt (deg C): 91.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000253 (Modified Grain method) MP (exp database): 40.5 deg C BP (exp database): 187.5 @ 14 mm Hg deg C Subcooled liquid VP: 0.00035 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): 3571 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-011 atm-m3/mole Group Method: 1.17E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.811E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -8.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9643 Biowin2 (Non-Linear Model) : 0.9716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6709 (weeks-months) Biowin4 (Primary Survey Model) : 3.5936 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5307 Biowin6 (MITI Non-Linear Model): 0.5664 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1617 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0467 Pa (0.00035 mm Hg) Log Koa (Koawin est ): 10.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43E-005 Octanol/air (Koa) model: 0.00375 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00232 Mackay model : 0.00512 Octanol/air (Koa) model: 0.231 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.3616 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00372 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 181.2 Log Koc: 2.258 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 = 0.308 (BCF = 2.031) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 1.17E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.974E+006 hours (2.906E+005 days) Half-Life from Model Lake : 7.608E+007 hours (3.17E+006 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.00141 6.06 1000 Water 36.3 900 1000 Soil 63.6 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.12e+003 hr
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