Methyl Linolenate C19H32O2 structure – Flashcards
Flashcard maker : Will Walter
Contents
Molecular Formula | C19H32O2 |
Average mass | 292.456 Da |
Density | 0.9±0.1 g/cm3 |
Boiling Point | 364.4±0.0 °C at 760 mmHg |
Flash Point | 101.4±20.4 °C |
Molar Refractivity | 92.0±0.3 cm3 |
Polarizability | 36.5±0.5 10-24cm3 |
Surface Tension | 31.7±3.0 dyne/cm |
Molar Volume | 326.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 364.4±0.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
Enthalpy of Vaporization: | 61.1±3.0 kJ/mol |
Flash Point: | 101.4±20.4 °C |
Index of Refraction: | 1.476 |
Molar Refractivity: | 92.0±0.3 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 14 |
#Rule of 5 Violations: | 1 |
ACD/LogP: | 6.96 |
ACD/LogD (pH 5.5): | 6.53 |
ACD/BCF (pH 5.5): | 53996.74 |
ACD/KOC (pH 5.5): | 84920.08 |
ACD/LogD (pH 7.4): | 6.53 |
ACD/BCF (pH 7.4): | 53996.74 |
ACD/KOC (pH 7.4): | 84920.08 |
Polar Surface Area: | 26 Å2 |
Polarizability: | 36.5±0.5 10-24cm3 |
Surface Tension: | 31.7±3.0 dyne/cm |
Molar Volume: | 326.5±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) = 7.59 Log Kow (Exper. database match) = 6.29 Exper. Ref: Krop,HB et al. (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.71 (Adapted Stein & Brown method) Melting Pt (deg C): 67.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-005 (Modified Grain method) BP (exp database): 182 @ 3 mm Hg deg C VP (exp database): 5.07E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.33E-005 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): 0.05771 log Kow used: 6.29 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-002 atm-m3/mole Group Method: 5.35E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.067E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (exp database) Log Kaw used: -0.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8909 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9914 (weeks ) Biowin4 (Primary Survey Model) : 3.9238 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7179 Biowin6 (MITI Non-Linear Model): 0.7376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3498 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): 0.00177 Pa (1.33E-005 mm Hg) Log Koa (Koawin est ): 6.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00169 Octanol/air (Koa) model: 1.05E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0576 Mackay model : 0.119 Octanol/air (Koa) model: 8.43E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.9571 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 203.7571 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.244E+004 Log Koc: 4.795 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 = 2.643 (BCF = 439.8) log Kow used: 6.29 (expkow database) Volatilization from Water: Henry LC: 0.000535 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.617 hours Half-Life from Model Lake : 182.9 hours (7.619 days) Removal In Wastewater Treatment: Total removal: 93.10 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.09 percent Total to Air: 0.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0262 0.471 1000 Water 5.68 360 1000 Soil 35.9 720 1000 Sediment 58.4 3.24e+003 0 Persistence Time: 966 hr
Click to predict properties on the Chemicalize site