3-Nonyne C9H16 structure – Flashcards
Flashcard maker : Jonathan Walsh
| Molecular Formula | C9H16 |
| Average mass | 124.223 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 156.9±3.0 °C at 760 mmHg |
| Flash Point | 37.6±11.2 °C |
| Molar Refractivity | 41.8±0.3 cm3 |
| Polarizability | 16.6±0.5 10-24cm3 |
| Surface Tension | 27.8±3.0 dyne/cm |
| Molar Volume | 160.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 156.9±3.0 °C at 760 mmHg |
| Vapour Pressure: | 3.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.7±0.8 kJ/mol |
| Flash Point: | 37.6±11.2 °C |
| Index of Refraction: | 1.434 |
| Molar Refractivity: | 41.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.12 |
| ACD/LogD (pH 5.5): | 4.16 |
| ACD/BCF (pH 5.5): | 855.23 |
| ACD/KOC (pH 5.5): | 4369.04 |
| ACD/LogD (pH 7.4): | 4.16 |
| ACD/BCF (pH 7.4): | 855.23 |
| ACD/KOC (pH 7.4): | 4369.04 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.6±0.5 10-24cm3 |
| Surface Tension: | 27.8±3.0 dyne/cm |
| Molar Volume: | 160.4±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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.65 (Adapted Stein & Brown method) Melting Pt (deg C): 1.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74 (Mean VP of Antoine & Grain methods) BP (exp database): 157.1 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.855 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-002 atm-m3/mole Group Method: 5.48E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.203E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: 0.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7968 Biowin2 (Non-Linear Model) : 0.9564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2230 (weeks ) Biowin4 (Primary Survey Model) : 3.9376 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5905 Biowin6 (MITI Non-Linear Model): 0.7550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4892 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6280 BioHC Half-Life (days) : 4.2462 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 457 Pa (3.43 mm Hg) Log Koa (Koawin est ): 3.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.56E-009 Octanol/air (Koa) model: 1.52E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.37E-007 Mackay model : 5.25E-007 Octanol/air (Koa) model: 1.22E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3923 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.844 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.81E-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 = 2.415 (BCF = 260.2) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 0.0548 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.149 hours Half-Life from Model Lake : 106 hours (4.416 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.18 percent Total biodegradation: 0.08 percent Total sludge adsorption: 19.33 percent Total to Air: 76.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.74 7.68 1000 Water 32.5 360 1000 Soil 59.2 720 1000 Sediment 4.61 3.24e+003 0 Persistence Time: 189 hr
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