Safranal C10H14O structure – Flashcards
Flashcard maker : Suzette Hendon
Contents
| Molecular Formula | C10H14O |
| Average mass | 150.218 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 217.3±19.0 °C at 760 mmHg |
| Flash Point | 80.4±16.5 °C |
| Molar Refractivity | 47.5±0.3 cm3 |
| Polarizability | 18.8±0.5 10-24cm3 |
| Surface Tension | 34.7±3.0 dyne/cm |
| Molar Volume | 154.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Spectroscopy
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 217.3±19.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.4±3.0 kJ/mol |
| Flash Point: | 80.4±16.5 °C |
| Index of Refraction: | 1.529 |
| Molar Refractivity: | 47.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.90 |
| ACD/LogD (pH 5.5): | 2.63 |
| ACD/BCF (pH 5.5): | 59.10 |
| ACD/KOC (pH 5.5): | 645.24 |
| ACD/LogD (pH 7.4): | 2.63 |
| ACD/BCF (pH 7.4): | 59.10 |
| ACD/KOC (pH 7.4): | 645.24 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 18.8±0.5 10-24cm3 |
| Surface Tension: | 34.7±3.0 dyne/cm |
| Molar Volume: | 154.0±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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.25 (Adapted Stein & Brown method) Melting Pt (deg C): 20.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.159 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 70 @ 1 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 134.2 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1591.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.342E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -2.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7767 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6774 (weeks-months) Biowin4 (Primary Survey Model) : 3.6742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7776 Biowin6 (MITI Non-Linear Model): 0.8433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1186 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): 19.6 Pa (0.147 mm Hg) Log Koa (Koawin est ): 5.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-007 Octanol/air (Koa) model: 7.38E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.53E-006 Mackay model : 1.22E-005 Octanol/air (Koa) model: 5.9E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.8974 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.201 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.108800 E-17 cm3/molecule-sec Half-Life = 0.113 Days (at 7E11 mol/cm3) Half-Life = 2.721 Hrs Fraction sorbed to airborne particulates (phi): 8.89E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.43 Log Koc: 1.816 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 = 1.781 (BCF = 60.37) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 0.000135 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.566 hours Half-Life from Model Lake : 174.4 hours (7.267 days) Removal In Wastewater Treatment: Total removal: 13.71 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 percent Total to Air: 5.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0956 1.28 1000 Water 14.4 900 1000 Soil 85 1.8e+003 1000 Sediment 0.541 8.1e+003 0 Persistence Time: 900 hr
Click to predict properties on the Chemicalize site
