(E)-hex-3-enal C6H10O structure – Flashcards
Flashcard maker : Matthew Carle
Contents
| Molecular Formula | C6H10O |
| Average mass | 98.143 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 127.3±9.0 °C at 760 mmHg |
| Flash Point | 18.0±7.8 °C |
| Molar Refractivity | 30.1±0.3 cm3 |
| Polarizability | 11.9±0.5 10-24cm3 |
| Surface Tension | 25.7±3.0 dyne/cm |
| Molar Volume | 118.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 127.3±9.0 °C at 760 mmHg |
| Vapour Pressure: | 11.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.5±3.0 kJ/mol |
| Flash Point: | 18.0±7.8 °C |
| Index of Refraction: | 1.422 |
| Molar Refractivity: | 30.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.73 |
| ACD/LogD (pH 5.5): | 1.47 |
| ACD/BCF (pH 5.5): | 7.65 |
| ACD/KOC (pH 5.5): | 149.28 |
| ACD/LogD (pH 7.4): | 1.47 |
| ACD/BCF (pH 7.4): | 7.65 |
| ACD/KOC (pH 7.4): | 149.28 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 11.9±0.5 10-24cm3 |
| Surface Tension: | 25.7±3.0 dyne/cm |
| Molar Volume: | 118.5±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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 139.17 (Adapted Stein & Brown method) Melting Pt (deg C): -55.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 15 (Mean VP of Antoine & Grain methods) BP (exp database): 42.5 @ 28 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5261 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.682E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -2.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0939 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3029 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1718 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9432 Biowin6 (MITI Non-Linear Model): 0.9668 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4663 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): 1.87E+003 Pa (14 mm Hg) Log Koa (Koawin est ): 3.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E-009 Octanol/air (Koa) model: 1.23E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.8E-008 Mackay model : 1.29E-007 Octanol/air (Koa) model: 9.86E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.9617 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 86.5617 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.483 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): 9.33E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.34 Log Koc: 1.239 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 = 0.519 (BCF = 3.306) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 0.000185 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.146 hours Half-Life from Model Lake : 128.3 hours (5.346 days) Removal In Wastewater Treatment: Total removal: 10.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 8.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.556 1.28 1000 Water 39.7 208 1000 Soil 59.7 416 1000 Sediment 0.0917 1.87e+003 0 Persistence Time: 173 hr
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