1-Methoxynapthalene C11H10O structure – Flashcards
Flashcard maker : Ewan Knight
Contents
| Molecular Formula | C11H10O |
| Average mass | 158.197 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 268.3±9.0 °C at 760 mmHg |
| Flash Point | 102.3±8.0 °C |
| Molar Refractivity | 50.8±0.3 cm3 |
| Polarizability | 20.1±0.5 10-24cm3 |
| Surface Tension | 38.6±3.0 dyne/cm |
| Molar Volume | 147.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 268.3±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.6±3.0 kJ/mol |
| Flash Point: | 102.3±8.0 °C |
| Index of Refraction: | 1.604 |
| Molar Refractivity: | 50.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.36 |
| ACD/LogD (pH 5.5): | 3.51 |
| ACD/BCF (pH 5.5): | 272.65 |
| ACD/KOC (pH 5.5): | 1927.59 |
| ACD/LogD (pH 7.4): | 3.51 |
| ACD/BCF (pH 7.4): | 272.65 |
| ACD/KOC (pH 7.4): | 1927.59 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 20.1±0.5 10-24cm3 |
| Surface Tension: | 38.6±3.0 dyne/cm |
| Molar Volume: | 147.6±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) = 3.25 Log Kow (Exper. database match) = 3.45 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.31 (Adapted Stein & Brown method) Melting Pt (deg C): 38.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00975 (Mean VP of Antoine & Grain methods) MP (exp database): <-10 deg C BP (exp database): 269 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 78.92 log Kow used: 3.45 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 10 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.606 mg/L Wat Sol (Exper. database match) = 10.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-005 atm-m3/mole Group Method: 3.01E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.572E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (exp database) Log Kaw used: -2.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8041 Biowin2 (Non-Linear Model) : 0.9530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7914 (weeks ) Biowin4 (Primary Survey Model) : 3.6966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4947 Biowin6 (MITI Non-Linear Model): 0.5354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2665 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.33 Pa (0.00996 mm Hg) Log Koa (Koawin est ): 6.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E-006 Octanol/air (Koa) model: 5.45E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.16E-005 Mackay model : 0.000181 Octanol/air (Koa) model: 4.36E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1335 Log Koc: 3.126 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 = 1.957 (BCF = 90.47) log Kow used: 3.45 (expkow database) Volatilization from Water: Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.73 hours Half-Life from Model Lake : 146.2 hours (6.09 days) Removal In Wastewater Treatment: Total removal: 22.18 percent Total biodegradation: 0.16 percent Total sludge adsorption: 11.09 percent Total to Air: 10.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.201 1.28 1000 Water 19 360 1000 Soil 80 720 1000 Sediment 0.764 3.24e+003 0 Persistence Time: 410 hr
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