o-Tolyl methylcarbinol C9H12O structure – Flashcards
Flashcard maker : Charlotte Small
Contents
| Molecular Formula | C9H12O |
| Average mass | 136.191 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 215.7±8.0 °C at 760 mmHg |
| Flash Point | 104.2±3.7 °C |
| Molar Refractivity | 42.2±0.3 cm3 |
| Polarizability | 16.7±0.5 10-24cm3 |
| Surface Tension | 36.8±3.0 dyne/cm |
| Molar Volume | 136.8±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 215.7±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.8±3.0 kJ/mol |
| Flash Point: | 104.2±3.7 °C |
| Index of Refraction: | 1.529 |
| Molar Refractivity: | 42.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.84 |
| ACD/LogD (pH 5.5): | 1.95 |
| ACD/BCF (pH 5.5): | 17.73 |
| ACD/KOC (pH 5.5): | 272.56 |
| ACD/LogD (pH 7.4): | 1.95 |
| ACD/BCF (pH 7.4): | 17.73 |
| ACD/KOC (pH 7.4): | 272.56 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 16.7±0.5 10-24cm3 |
| Surface Tension: | 36.8±3.0 dyne/cm |
| Molar Volume: | 136.8±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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.23 (Adapted Stein & Brown method) Melting Pt (deg C): 10.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0147 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5083 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5909.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.183E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -4.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8961 Biowin2 (Non-Linear Model) : 0.9410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9833 (weeks ) Biowin4 (Primary Survey Model) : 3.7122 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5331 Biowin6 (MITI Non-Linear Model): 0.6610 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1689 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): 1.81 Pa (0.0136 mm Hg) Log Koa (Koawin est ): 6.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-006 Octanol/air (Koa) model: 2.07E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-005 Mackay model : 0.000132 Octanol/air (Koa) model: 0.000165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3588 E-12 cm3/molecule-sec Half-Life = 0.801 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.608 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.87 Log Koc: 1.611 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 = 0.221 (BCF = 1.664) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 3.19E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2143 hours (89.3 days) Half-Life from Model Lake : 2.348E+004 hours (978.2 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.34 19.2 1000 Water 29.2 360 1000 Soil 69.3 720 1000 Sediment 0.108 3.24e+003 0 Persistence Time: 467 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
