trans-4-Decenoic acid C10H18O2 structure – Flashcards
Flashcard maker : Sabrina Peterson
| Molecular Formula | C10H18O2 |
| Average mass | 170.249 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 274.9±9.0 °C at 760 mmHg |
| Flash Point | 172.1±13.9 °C |
| Molar Refractivity | 50.0±0.3 cm3 |
| Polarizability | 19.8±0.5 10-24cm3 |
| Surface Tension | 34.0±3.0 dyne/cm |
| Molar Volume | 181.8±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 274.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.5±6.0 kJ/mol |
| Flash Point: | 172.1±13.9 °C |
| Index of Refraction: | 1.462 |
| Molar Refractivity: | 50.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.64 |
| ACD/LogD (pH 5.5): | 2.46 |
| ACD/BCF (pH 5.5): | 26.02 |
| ACD/KOC (pH 5.5): | 195.21 |
| ACD/LogD (pH 7.4): | 0.65 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 3.07 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 19.8±0.5 10-24cm3 |
| Surface Tension: | 34.0±3.0 dyne/cm |
| Molar Volume: | 181.8±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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.62 (Adapted Stein & Brown method) Melting Pt (deg C): 68.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00181 (Modified Grain method) Subcooled liquid VP: 0.00464 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): 86.48 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 244.63 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 : 4.65E-006 atm-m3/mole Group Method: 1.23E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.689E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -3.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8476 Biowin2 (Non-Linear Model) : 0.9560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4859 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2567 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6961 Biowin6 (MITI Non-Linear Model): 0.8020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6344 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): 0.619 Pa (0.00464 mm Hg) Log Koa (Koawin est ): 7.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85E-006 Octanol/air (Koa) model: 8.15E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000175 Mackay model : 0.000388 Octanol/air (Koa) model: 0.000651 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.2215 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 71.8214 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.999 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.787 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): 0.000281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.16 Log Koc: 1.940 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 = 0.500 (BCF = 3.162) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 1.23E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 622.4 hours (25.93 days) Half-Life from Model Lake : 6899 hours (287.5 days) Removal In Wastewater Treatment: Total removal: 21.88 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.57 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.231 1.38 1000 Water 27.2 208 1000 Soil 71.1 416 1000 Sediment 1.47 1.87e+003 0 Persistence Time: 282 hr
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