Methyl erucate C23H44O2 structure – Flashcards
Flashcard maker : Ben Stevenson
Contents
| Molecular Formula | C23H44O2 |
| Average mass | 352.594 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 422.9±14.0 °C at 760 mmHg |
| Flash Point | 84.6±18.5 °C |
| Molar Refractivity | 110.4±0.3 cm3 |
| Polarizability | 43.8±0.5 10-24cm3 |
| Surface Tension | 31.4±3.0 dyne/cm |
| Molar Volume | 405.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 422.9±14.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 67.7±3.0 kJ/mol |
| Flash Point: | 84.6±18.5 °C |
| Index of Refraction: | 1.457 |
| Molar Refractivity: | 110.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 20 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 10.29 |
| ACD/LogD (pH 5.5): | 9.22 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 2456301.50 |
| ACD/LogD (pH 7.4): | 9.22 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 2456301.50 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 43.8±0.5 10-24cm3 |
| Surface Tension: | 31.4±3.0 dyne/cm |
| Molar Volume: | 405.3±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) = 9.98 Log Kow (Exper. database match) = 9.32 Exper. Ref: Krop,HB et al. (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.98 (Adapted Stein & Brown method) Melting Pt (deg C): 116.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-006 (Modified Grain method) Subcooled liquid VP: 8.8E-006 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): 6.562e-005 log Kow used: 9.32 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1586e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-002 atm-m3/mole Group Method: 3.08E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.777E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.32 (exp database) Log Kaw used: 0.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8623 Biowin2 (Non-Linear Model) : 0.9806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8585 (weeks ) Biowin4 (Primary Survey Model) : 3.8370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9096 Biowin6 (MITI Non-Linear Model): 0.9321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8518 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): 0.00117 Pa (8.8E-006 mm Hg) Log Koa (Koawin est ): 9.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00256 Octanol/air (Koa) model: 0.000281 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0845 Mackay model : 0.17 Octanol/air (Koa) model: 0.022 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.3702 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 87.9702 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.459 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): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.226E+005 Log Koc: 5.859 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.32 (expkow database) Volatilization from Water: Henry LC: 0.0308 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.952 hours Half-Life from Model Lake : 178.7 hours (7.448 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0482 1.27 1000 Water 3.74 360 1000 Soil 28.1 720 1000 Sediment 68.2 3.24e+003 0 Persistence Time: 1.24e+003 hr
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