2,3,6-Trimethylphenol C9H12O structure – Flashcards
Flashcard maker : Jacob Patel
Contents
| Molecular Formula | C9H12O |
| Average mass | 136.191 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 223.0±9.0 °C at 760 mmHg |
| Flash Point | 100.0±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
- 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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 223.0±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.8±3.0 kJ/mol |
| Flash Point: | 100.0±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): | 2.74 |
| ACD/BCF (pH 5.5): | 71.84 |
| ACD/KOC (pH 5.5): | 742.02 |
| ACD/LogD (pH 7.4): | 2.74 |
| ACD/BCF (pH 7.4): | 71.81 |
| ACD/KOC (pH 7.4): | 741.70 |
| 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 Log Kow (Exper. database match) = 2.67 Exper. Ref: Sangster (1993) 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): 0.0207 (Modified Grain method) MP (exp database): 58 deg C BP (exp database): 226 deg C VP (exp database): 3.47E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0736 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1732 log Kow used: 2.67 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1580 mg/L (25 deg C) Exper. Ref: WASIK,SP ET AL (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1761.3 mg/L Wat Sol (Exper. database match) = 1580.00 Exper. Ref: WASIK,SP ET AL (1981) 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 Exper Database: 3.94E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.142E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (exp database) Log Kaw used: -3.793 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.463 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): 9.81 Pa (0.0736 mm Hg) Log Koa (Koawin est ): 6.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.06E-007 Octanol/air (Koa) model: 7.13E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.1E-005 Mackay model : 2.45E-005 Octanol/air (Koa) model: 5.7E-005 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): 1.77E-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 = 1.356 (BCF = 22.69) log Kow used: 2.67 (expkow database) Volatilization from Water: Henry LC: 3.94E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 174.6 hours (7.276 days) Half-Life from Model Lake : 2003 hours (83.45 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.57 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.101 1.96 1000 Water 21.6 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.244 8.1e+003 0 Persistence Time: 952 hr
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