methyl p-toluate C9H10O2 structure – Flashcards
Flashcard maker : Richard Molina
Contents
| Molecular Formula | C9H10O2 |
| Average mass | 150.174 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 222.5±0.0 °C at 760 mmHg |
| Flash Point | 90.6±0.0 °C |
| Molar Refractivity | 42.9±0.3 cm3 |
| Polarizability | 17.0±0.5 10-24cm3 |
| Surface Tension | 35.2±3.0 dyne/cm |
| Molar Volume | 143.6±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: | 222.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.9±3.0 kJ/mol |
| Flash Point: | 90.6±0.0 °C |
| Index of Refraction: | 1.509 |
| Molar Refractivity: | 42.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.66 |
| ACD/LogD (pH 5.5): | 2.72 |
| ACD/BCF (pH 5.5): | 69.00 |
| ACD/KOC (pH 5.5): | 720.90 |
| ACD/LogD (pH 7.4): | 2.72 |
| ACD/BCF (pH 7.4): | 69.00 |
| ACD/KOC (pH 7.4): | 720.90 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 17.0±0.5 10-24cm3 |
| Surface Tension: | 35.2±3.0 dyne/cm |
| Molar Volume: | 143.6±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) = 2.38 Log Kow (Exper. database match) = 2.70 Exper. Ref: Sotomatsu,T et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.56 (Adapted Stein & Brown method) Melting Pt (deg C): 5.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.103 (Modified Grain method) MP (exp database): 33.2 deg C BP (exp database): 220 deg C Subcooled liquid VP: 0.122 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): 374.5 log Kow used: 2.70 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1149.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-005 atm-m3/mole Group Method: 1.94E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.435E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (exp database) Log Kaw used: -2.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9049 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9327 (weeks ) Biowin4 (Primary Survey Model) : 3.7915 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6838 Biowin6 (MITI Non-Linear Model): 0.8090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1749 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): 16.3 Pa (0.122 mm Hg) Log Koa (Koawin est ): 5.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E-007 Octanol/air (Koa) model: 7.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.66E-006 Mackay model : 1.48E-005 Octanol/air (Koa) model: 6.28E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9890 E-12 cm3/molecule-sec Half-Life = 5.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 64.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125.6 Log Koc: 2.099 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.031E-002 L/mol-sec Kb Half-Life at pH 8: 1.081 years Kb Half-Life at pH 7: 10.812 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.379 (BCF = 23.93) log Kow used: 2.70 (expkow database) Volatilization from Water: Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 38.23 hours (1.593 days) Half-Life from Model Lake : 519.9 hours (21.66 days) Removal In Wastewater Treatment: Total removal: 4.83 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.68 percent Total to Air: 1.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.88 129 1000 Water 24.9 360 1000 Soil 70 720 1000 Sediment 0.242 3.24e+003 0 Persistence Time: 465 hr
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