2,3,4-Trimethylphenol C9H12O structure – Flashcards
Flashcard maker : Steven Ramirez
| Molecular Formula | C9H12O |
| Average mass | 136.191 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 234.8±9.0 °C at 760 mmHg |
| Flash Point | 105.3±8.4 °C |
| Molar Refractivity | 42.6±0.3 cm3 |
| Polarizability | 16.9±0.5 10-24cm3 |
| Surface Tension | 36.2±3.0 dyne/cm |
| Molar Volume | 136.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 234.8±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.1±3.0 kJ/mol |
| Flash Point: | 105.3±8.4 °C |
| Index of Refraction: | 1.536 |
| Molar Refractivity: | 42.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.86 |
| ACD/LogD (pH 5.5): | 2.64 |
| ACD/BCF (pH 5.5): | 60.00 |
| ACD/KOC (pH 5.5): | 652.28 |
| ACD/LogD (pH 7.4): | 2.64 |
| ACD/BCF (pH 7.4): | 59.98 |
| ACD/KOC (pH 7.4): | 651.99 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 16.9±0.5 10-24cm3 |
| Surface Tension: | 36.2±3.0 dyne/cm |
| Molar Volume: | 136.7±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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.63 (Adapted Stein & Brown method) Melting Pt (deg C): 40.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00707 (Modified Grain method) MP (exp database): 81 deg C BP (exp database): 236 deg C Subcooled liquid VP: 0.0242 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): 667.6 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1761.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-007 atm-m3/mole Group Method: 8.10E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.898E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -4.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9625 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months) Biowin4 (Primary Survey Model) : 3.4853 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5120 Biowin6 (MITI Non-Linear Model): 0.5607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3894 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): 3.23 Pa (0.0242 mm Hg) Log Koa (Koawin est ): 7.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E-007 Octanol/air (Koa) model: 1.13E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.36E-005 Mackay model : 7.44E-005 Octanol/air (Koa) model: 0.000901 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.2914 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.978 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.4E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1211 Log Koc: 3.083 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 = 1.729 (BCF = 53.59) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 8.1E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 844.8 hours (35.2 days) Half-Life from Model Lake : 9313 hours (388.1 days) Removal In Wastewater Treatment: Total removal: 7.23 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0891 1.96 1000 Water 19 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.607 8.1e+003 0 Persistence Time: 1.03e+003 hr
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