1-Nonyne C9H16 structure – Flashcards
Flashcard maker : Tilly Wilkinson
Contents
Molecular Formula | C9H16 |
Average mass | 124.223 Da |
Density | 0.8±0.1 g/cm3 |
Boiling Point | 150.5±3.0 °C at 760 mmHg |
Flash Point | 33.9±0.0 °C |
Molar Refractivity | 41.6±0.3 cm3 |
Polarizability | 16.5±0.5 10-24cm3 |
Surface Tension | 27.8±3.0 dyne/cm |
Molar Volume | 160.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 0.8±0.1 g/cm3 |
Boiling Point: | 150.5±3.0 °C at 760 mmHg |
Vapour Pressure: | 4.9±0.1 mmHg at 25°C |
Enthalpy of Vaporization: | 37.1±0.8 kJ/mol |
Flash Point: | 33.9±0.0 °C |
Index of Refraction: | 1.430 |
Molar Refractivity: | 41.6±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 6 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 4.19 |
ACD/LogD (pH 5.5): | 4.07 |
ACD/BCF (pH 5.5): | 733.95 |
ACD/KOC (pH 5.5): | 3916.01 |
ACD/LogD (pH 7.4): | 4.07 |
ACD/BCF (pH 7.4): | 733.95 |
ACD/KOC (pH 7.4): | 3916.01 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 16.5±0.5 10-24cm3 |
Surface Tension: | 27.8±3.0 dyne/cm |
Molar Volume: | 160.9±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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 150.48 (Adapted Stein & Brown method) Melting Pt (deg C): -30.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96 (Mean VP of Antoine & Grain methods) MP (exp database): -50 deg C BP (exp database): 150.8 deg C VP (exp database): 6.26E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.01 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7.14 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.147 mg/L Wat Sol (Exper. database match) = 7.14 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.80E-002 atm-m3/mole Group Method: 1.23E-001 atm-m3/mole Exper Database: 1.43E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.364E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: 0.767 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.223 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) : 0.6395 Biowin6 (MITI Non-Linear Model): 0.8228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5947 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7913 BioHC Half-Life (days) : 6.1842 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 835 Pa (6.26 mm Hg) Log Koa (Koawin est ): 3.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E-009 Octanol/air (Koa) model: 4.1E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.3E-007 Mackay model : 2.88E-007 Octanol/air (Koa) model: 3.28E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1171 E-12 cm3/molecule-sec Half-Life = 0.708 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.490 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): 2.09E-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 = 2.372 (BCF = 235.5) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 0.143 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.142 hours Half-Life from Model Lake : 105.9 hours (4.413 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.46 percent Total biodegradation: 0.07 percent Total sludge adsorption: 17.14 percent Total to Air: 81.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.5 16.9 1000 Water 46.4 360 1000 Soil 36.4 720 1000 Sediment 5.78 3.24e+003 0 Persistence Time: 132 hr
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