2-Butoxynaphthalene C14H16O structure – Flashcards
Flashcard maker : Chad Lipe
| Molecular Formula | C14H16O |
| Average mass | 200.276 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 315.3±11.0 °C at 760 mmHg |
| Flash Point | 123.5±8.5 °C |
| Molar Refractivity | 64.7±0.3 cm3 |
| Polarizability | 25.6±0.5 10-24cm3 |
| Surface Tension | 37.3±3.0 dyne/cm |
| Molar Volume | 197.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 315.3±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.4±3.0 kJ/mol |
| Flash Point: | 123.5±8.5 °C |
| Index of Refraction: | 1.570 |
| Molar Refractivity: | 64.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.96 |
| ACD/LogD (pH 5.5): | 4.48 |
| ACD/BCF (pH 5.5): | 1491.24 |
| ACD/KOC (pH 5.5): | 6504.65 |
| ACD/LogD (pH 7.4): | 4.48 |
| ACD/BCF (pH 7.4): | 1491.24 |
| ACD/KOC (pH 7.4): | 6504.65 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 25.6±0.5 10-24cm3 |
| Surface Tension: | 37.3±3.0 dyne/cm |
| Molar Volume: | 197.1±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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.97 (Adapted Stein & Brown method) Melting Pt (deg C): 68.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00038 (Modified Grain method) Subcooled liquid VP: 0.000977 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.036 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-005 atm-m3/mole Group Method: 8.10E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.481E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -2.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8925 Biowin2 (Non-Linear Model) : 0.9860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9968 (weeks ) Biowin4 (Primary Survey Model) : 3.9050 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5177 Biowin6 (MITI Non-Linear Model): 0.5536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0268 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): 0.13 Pa (0.000977 mm Hg) Log Koa (Koawin est ): 7.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E-005 Octanol/air (Koa) model: 4.33E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000831 Mackay model : 0.00184 Octanol/air (Koa) model: 0.000346 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.3448 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8206 Log Koc: 3.914 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 = 2.937 (BCF = 864.7) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 0.00081 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.467 hours Half-Life from Model Lake : 145.6 hours (6.066 days) Removal In Wastewater Treatment: Total removal: 71.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 62.56 percent Total to Air: 8.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.174 1.21 1000 Water 14.9 360 1000 Soil 75.7 720 1000 Sediment 9.26 3.24e+003 0 Persistence Time: 454 hr
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