2-Methylanisole C8H10O structure – Flashcards
Flashcard maker : Lisa Currey
Contents
| Molecular Formula | C8H10O |
| Average mass | 122.164 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 171.0±0.0 °C at 760 mmHg |
| Flash Point | 51.7±0.0 °C |
| Molar Refractivity | 37.8±0.3 cm3 |
| Polarizability | 15.0±0.5 10-24cm3 |
| Surface Tension | 29.2±3.0 dyne/cm |
| Molar Volume | 129.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 171.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.1±3.0 kJ/mol |
| Flash Point: | 51.7±0.0 °C |
| Index of Refraction: | 1.494 |
| Molar Refractivity: | 37.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.59 |
| ACD/LogD (pH 5.5): | 2.70 |
| ACD/BCF (pH 5.5): | 66.47 |
| ACD/KOC (pH 5.5): | 701.89 |
| ACD/LogD (pH 7.4): | 2.70 |
| ACD/BCF (pH 7.4): | 66.47 |
| ACD/KOC (pH 7.4): | 701.89 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 15.0±0.5 10-24cm3 |
| Surface Tension: | 29.2±3.0 dyne/cm |
| Molar Volume: | 129.7±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) = 2.62 Log Kow (Exper. database match) = 2.74 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 170.80 (Adapted Stein & Brown method) Melting Pt (deg C): -23.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49 (Mean VP of Antoine & Grain methods) MP (exp database): -34.1 deg C BP (exp database): 171 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 450.4 log Kow used: 2.74 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 293.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-004 atm-m3/mole Group Method: 4.66E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.318E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (exp database) Log Kaw used: -1.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8760 Biowin2 (Non-Linear Model) : 0.9837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7962 (weeks ) Biowin4 (Primary Survey Model) : 3.6801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6187 Biowin6 (MITI Non-Linear Model): 0.7556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1810 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): 180 Pa (1.35 mm Hg) Log Koa (Koawin est ): 4.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-008 Octanol/air (Koa) model: 9.38E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.02E-007 Mackay model : 1.33E-006 Octanol/air (Koa) model: 7.5E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3265 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.697 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.68E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 194.7 Log Koc: 2.289 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 = 1.410 (BCF = 25.69) log Kow used: 2.74 (expkow database) Volatilization from Water: Henry LC: 0.00466 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.267 hours Half-Life from Model Lake : 106.5 hours (4.437 days) Removal In Wastewater Treatment: Total removal: 65.54 percent Total biodegradation: 0.05 percent Total sludge adsorption: 2.36 percent Total to Air: 63.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.88 9.39 1000 Water 42.3 360 1000 Soil 51.4 720 1000 Sediment 0.441 3.24e+003 0 Persistence Time: 150 hr
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