(9Z,11E,15Z)-13-Hydroxy-9,11,15-octadecatrienoic acid C18H30O3 structure – Flashcards
Flashcard maker : Martha Hill
Molecular Formula | C18H30O3 |
Average mass | 294.429 Da |
Density | 1.0±0.1 g/cm3 |
Boiling Point | 431.5±30.0 °C at 760 mmHg |
Flash Point | 228.9±21.1 °C |
Molar Refractivity | 88.7±0.3 cm3 |
Polarizability | 35.2±0.5 10-24cm3 |
Surface Tension | 38.7±3.0 dyne/cm |
Molar Volume | 299.0±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.0±0.1 g/cm3 |
Boiling Point: | 431.5±30.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±2.3 mmHg at 25°C |
Enthalpy of Vaporization: | 79.3±6.0 kJ/mol |
Flash Point: | 228.9±21.1 °C |
Index of Refraction: | 1.505 |
Molar Refractivity: | 88.7±0.3 cm3 |
#H bond acceptors: | 3 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 13 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 4.88 |
ACD/LogD (pH 5.5): | 3.90 |
ACD/BCF (pH 5.5): | 346.14 |
ACD/KOC (pH 5.5): | 1355.95 |
ACD/LogD (pH 7.4): | 2.10 |
ACD/BCF (pH 7.4): | 5.55 |
ACD/KOC (pH 7.4): | 21.74 |
Polar Surface Area: | 58 Å2 |
Polarizability: | 35.2±0.5 10-24cm3 |
Surface Tension: | 38.7±3.0 dyne/cm |
Molar Volume: | 299.0±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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.48 (Adapted Stein & Brown method) Melting Pt (deg C): 160.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method) Subcooled liquid VP: 3.28E-008 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): 1.278 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2624 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.092E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -7.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9472 Biowin2 (Non-Linear Model) : 0.9193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3714 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2070 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6101 Biowin6 (MITI Non-Linear Model): 0.5301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3852 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): 4.37E-006 Pa (3.28E-008 mm Hg) Log Koa (Koawin est ): 13.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.686 Octanol/air (Koa) model: 3.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.7375 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 226.3375 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.587 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.611 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 571.8 Log Koc: 2.757 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 = 0.750 (BCF = 5.623) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 1.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.754E+005 hours (4.064E+004 days) Half-Life from Model Lake : 1.064E+007 hours (4.434E+005 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.0394 0.402 1000 Water 13.1 208 1000 Soil 45.7 416 1000 Sediment 41.1 1.87e+003 0 Persistence Time: 460 hr
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