5-Hexenoic acid C6H10O2 structure – Flashcards
Flashcard maker : Jonathan Walsh
Contents
| Molecular Formula | C6H10O2 |
| Average mass | 114.142 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 202.6±9.0 °C at 760 mmHg |
| Flash Point | 100.1±13.9 °C |
| Molar Refractivity | 31.1±0.3 cm3 |
| Polarizability | 12.3±0.5 10-24cm3 |
| Surface Tension | 33.2±3.0 dyne/cm |
| Molar Volume | 117.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 202.6±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.4±6.0 kJ/mol |
| Flash Point: | 100.1±13.9 °C |
| Index of Refraction: | 1.444 |
| Molar Refractivity: | 31.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.36 |
| ACD/LogD (pH 5.5): | 0.86 |
| ACD/BCF (pH 5.5): | 1.69 |
| ACD/KOC (pH 5.5): | 29.87 |
| ACD/LogD (pH 7.4): | -0.94 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 12.3±0.5 10-24cm3 |
| Surface Tension: | 33.2±3.0 dyne/cm |
| Molar Volume: | 117.3±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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 206.29 (Adapted Stein & Brown method) Melting Pt (deg C): 24.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.31 (Mean VP of Antoine & Grain methods) MP (exp database): -37 deg C BP (exp database): 203 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6057 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10787 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 : 1.27E-006 atm-m3/mole Group Method: 3.70E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.687E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -4.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7659 Biowin2 (Non-Linear Model) : 0.8840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0686 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7205 Biowin6 (MITI Non-Linear Model): 0.8506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8803 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): 38 Pa (0.285 mm Hg) Log Koa (Koawin est ): 6.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E-008 Octanol/air (Koa) model: 3.85E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.85E-006 Mackay model : 6.32E-006 Octanol/air (Koa) model: 3.08E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.2435 E-12 cm3/molecule-sec Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.244 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 4.58E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.532 Log Koc: 0.877 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: 1.91 (estimated) Volatilization from Water: Henry LC: 3.7E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1692 hours (70.49 days) Half-Life from Model Lake : 1.854E+004 hours (772.7 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.971 6.19 1000 Water 32.1 208 1000 Soil 66.8 416 1000 Sediment 0.0943 1.87e+003 0 Persistence Time: 271 hr
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