(9E)-9-Octadecenedioic acid C18H32O4 structure – Flashcards
Flashcard maker : Daniel Hardy
| Molecular Formula | C18H32O4 |
| Average mass | 312.444 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 426.4±20.0 °C at 760 mmHg |
| Flash Point | 225.8±18.3 °C |
| Molar Refractivity | 88.6±0.3 cm3 |
| Polarizability | 35.1±0.5 10-24cm3 |
| Surface Tension | 40.7±3.0 dyne/cm |
| Molar Volume | 308.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 426.4±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 74.7±6.0 kJ/mol |
| Flash Point: | 225.8±18.3 °C |
| Index of Refraction: | 1.486 |
| Molar Refractivity: | 88.6±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 16 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.59 |
| ACD/LogD (pH 5.5): | 3.79 |
| ACD/BCF (pH 5.5): | 184.74 |
| ACD/KOC (pH 5.5): | 513.56 |
| ACD/LogD (pH 7.4): | 0.77 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 75 Å2 |
| Polarizability: | 35.1±0.5 10-24cm3 |
| Surface Tension: | 40.7±3.0 dyne/cm |
| Molar Volume: | 308.5±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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.45 (Adapted Stein & Brown method) Melting Pt (deg C): 189.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-009 (Modified Grain method) Subcooled liquid VP: 3.4E-007 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): 0.233 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.071912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-010 atm-m3/mole Group Method: 1.34E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.136E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -7.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7442 Biowin2 (Non-Linear Model) : 0.4646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2379 (weeks ) Biowin4 (Primary Survey Model) : 4.1681 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8491 Biowin6 (MITI Non-Linear Model): 0.8635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4264 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): 4.53E-005 Pa (3.4E-007 mm Hg) Log Koa (Koawin est ): 13.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0662 Octanol/air (Koa) model: 19.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.705 Mackay model : 0.841 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.5914 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 83.1914 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.543 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): 0.773 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.328E+004 Log Koc: 4.522 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: 5.91 (estimated) Volatilization from Water: Henry LC: 1.34E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.723E+007 hours (3.218E+006 days) Half-Life from Model Lake : 8.425E+008 hours (3.511E+007 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.000613 1.3 1000 Water 6.54 360 1000 Soil 51.6 720 1000 Sediment 41.8 3.24e+003 0 Persistence Time: 1.27e+003 hr
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