Myristicin aldehyde C9H8O4 structure – Flashcards
Flashcard maker : Robert Lollar
Contents
| Molecular Formula | C9H8O4 |
| Average mass | 180.157 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 303.2±37.0 °C at 760 mmHg |
| Flash Point | 134.7±26.5 °C |
| Molar Refractivity | 45.8±0.3 cm3 |
| Polarizability | 18.2±0.5 10-24cm3 |
| Surface Tension | 51.1±3.0 dyne/cm |
| Molar Volume | 136.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 303.2±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.3±3.0 kJ/mol |
| Flash Point: | 134.7±26.5 °C |
| Index of Refraction: | 1.588 |
| Molar Refractivity: | 45.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.31 |
| ACD/LogD (pH 5.5): | 1.16 |
| ACD/BCF (pH 5.5): | 4.46 |
| ACD/KOC (pH 5.5): | 101.44 |
| ACD/LogD (pH 7.4): | 1.16 |
| ACD/BCF (pH 7.4): | 4.46 |
| ACD/KOC (pH 7.4): | 101.44 |
| Polar Surface Area: | 45 Å2 |
| Polarizability: | 18.2±0.5 10-24cm3 |
| Surface Tension: | 51.1±3.0 dyne/cm |
| Molar Volume: | 136.3±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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.00 (Adapted Stein & Brown method) Melting Pt (deg C): 77.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00105 (Modified Grain method) Subcooled liquid VP: 0.00331 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): 1438 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 334.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.23E-010 atm-m3/mole Group Method: 3.01E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.731E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -7.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3421 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6490 (weeks-months) Biowin4 (Primary Survey Model) : 4.0158 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2098 Biowin6 (MITI Non-Linear Model): 0.9894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1023 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): 0.441 Pa (0.00331 mm Hg) Log Koa (Koawin est ): 9.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8E-006 Octanol/air (Koa) model: 0.00046 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000245 Mackay model : 0.000544 Octanol/air (Koa) model: 0.0355 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.9497 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000394 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.51 Log Koc: 1.512 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 = 0.727 (BCF = 5.331) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.98 hours Half-Life from Model Lake : 156 hours (6.499 days) Removal In Wastewater Treatment: Total removal: 14.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 12.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.705 2.07 1000 Water 40.4 900 1000 Soil 58.8 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 297 hr
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