4-Nonene C9H18 structure – Flashcards
Flashcard maker : Shelby Arnold
Contents
| Molecular Formula | C9H18 |
| Average mass | 126.239 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 145.7±7.0 °C at 760 mmHg |
| Flash Point | 27.2±0.0 °C |
| Molar Refractivity | 43.8±0.3 cm3 |
| Polarizability | 17.4±0.5 10-24cm3 |
| Surface Tension | 23.9±3.0 dyne/cm |
| Molar Volume | 170.7±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: | 0.7±0.1 g/cm3 |
| Boiling Point: | 145.7±7.0 °C at 760 mmHg |
| Vapour Pressure: | 6.1±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.7±0.8 kJ/mol |
| Flash Point: | 27.2±0.0 °C |
| Index of Refraction: | 1.427 |
| Molar Refractivity: | 43.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.02 |
| ACD/LogD (pH 5.5): | 4.34 |
| ACD/BCF (pH 5.5): | 1171.63 |
| ACD/KOC (pH 5.5): | 5473.16 |
| ACD/LogD (pH 7.4): | 4.34 |
| ACD/BCF (pH 7.4): | 1171.63 |
| ACD/KOC (pH 7.4): | 5473.16 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.4±0.5 10-24cm3 |
| Surface Tension: | 23.9±3.0 dyne/cm |
| Molar Volume: | 170.7±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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 149.53 (Adapted Stein & Brown method) Melting Pt (deg C): -56.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.619 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-001 atm-m3/mole Group Method: 1.25E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.405E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: 1.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9043 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5169 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2037 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5968 Biowin6 (MITI Non-Linear Model): 0.7548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0244 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6147 BioHC Half-Life (days) : 4.1184 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 641 Pa (4.81 mm Hg) Log Koa (Koawin est ): 2.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68E-009 Octanol/air (Koa) model: 2.15E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.69E-007 Mackay model : 3.74E-007 Octanol/air (Koa) model: 1.72E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.7429 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.3429 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.046 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.825 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): 2.72E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 934.6 Log Koc: 2.971 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 = 2.801 (BCF = 631.9) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 0.99 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.147 hours Half-Life from Model Lake : 106.7 hours (4.447 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 35.17 percent Total to Air: 64.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.65 1.39 1000 Water 54.7 208 1000 Soil 29 416 1000 Sediment 14.6 1.87e+003 0 Persistence Time: 88.6 hr
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