Elaidic Acid C18H34O2 structure – Flashcards
Flashcard maker : Steven Ramirez
Contents
| Molecular Formula | C18H34O2 |
| Average mass | 282.461 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 360.0±0.0 °C at 760 mmHg |
| Flash Point | 270.1±14.4 °C |
| Molar Refractivity | 87.1±0.3 cm3 |
| Polarizability | 34.5±0.5 10-24cm3 |
| Surface Tension | 33.9±3.0 dyne/cm |
| Molar Volume | 313.9±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 360.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.5±6.0 kJ/mol |
| Flash Point: | 270.1±14.4 °C |
| Index of Refraction: | 1.467 |
| Molar Refractivity: | 87.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 15 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.70 |
| ACD/LogD (pH 5.5): | 6.57 |
| ACD/BCF (pH 5.5): | 37320.30 |
| ACD/KOC (pH 5.5): | 38676.03 |
| ACD/LogD (pH 7.4): | 4.78 |
| ACD/BCF (pH 7.4): | 598.47 |
| ACD/KOC (pH 7.4): | 620.21 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 34.5±0.5 10-24cm3 |
| Surface Tension: | 33.9±3.0 dyne/cm |
| Molar Volume: | 313.9±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) = 7.73 Log Kow (Exper. database match) = 7.64 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.62 (Adapted Stein & Brown method) Melting Pt (deg C): 132.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-005 (Modified Grain method) MP (exp database): 44 deg C BP (exp database): 237.5 @ 18 mm Hg deg C VP (exp database): 1.40E-06 mm Hg at 25 deg C Subcooled liquid VP: 2.16E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01151 log Kow used: 7.64 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-005 atm-m3/mole Group Method: 1.94E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.657E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.64 (exp database) Log Kaw used: -2.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7942 Biowin2 (Non-Linear Model) : 0.8152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2379 (weeks ) Biowin4 (Primary Survey Model) : 4.0948 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7576 Biowin6 (MITI Non-Linear Model): 0.8313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8424 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): 0.000288 Pa (2.16E-006 mm Hg) Log Koa (Koawin est ): 10.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 0.00585 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.273 Mackay model : 0.455 Octanol/air (Koa) model: 0.319 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.5258 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 83.1258 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.544 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.167E+004 Log Koc: 4.067 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 = 1.000 (BCF = 10) log Kow used: 7.64 (expkow database) Volatilization from Water: Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 52.44 hours (2.185 days) Half-Life from Model Lake : 713 hours (29.71 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0501 1.3 1000 Water 3.86 360 1000 Soil 28.2 720 1000 Sediment 67.9 3.24e+003 0 Persistence Time: 1.23e+003 hr
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