o-Toluic acid C8H8O2 structure – Flashcards
Flashcard maker : Stephen Sanchez
Contents
| Molecular Formula | C8H8O2 |
| Average mass | 136.148 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 260.9±9.0 °C at 760 mmHg |
| Flash Point | 118.8±13.4 °C |
| Molar Refractivity | 38.0±0.3 cm3 |
| Polarizability | 15.1±0.5 10-24cm3 |
| Surface Tension | 45.5±3.0 dyne/cm |
| Molar Volume | 118.2±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 260.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.7±3.0 kJ/mol |
| Flash Point: | 118.8±13.4 °C |
| Index of Refraction: | 1.556 |
| Molar Refractivity: | 38.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.36 |
| ACD/LogD (pH 5.5): | 0.80 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 12.61 |
| ACD/LogD (pH 7.4): | -0.63 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 15.1±0.5 10-24cm3 |
| Surface Tension: | 45.5±3.0 dyne/cm |
| Molar Volume: | 118.2±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) = 2.08 Log Kow (Exper. database match) = 2.46 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.57 (Adapted Stein & Brown method) Melting Pt (deg C): 63.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00285 (Modified Grain method) MP (exp database): 103.7 deg C BP (exp database): 259 deg C VP (exp database): 6.57E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00394 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): 688.7 log Kow used: 2.46 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1180 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2247.3 mg/L Wat Sol (Exper. database match) = 1180.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-007 atm-m3/mole Group Method: 4.88E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.413E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (exp database) Log Kaw used: -5.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9143 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9113 (weeks ) Biowin4 (Primary Survey Model) : 3.5905 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7584 Biowin6 (MITI Non-Linear Model): 0.8615 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3482 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): 0.525 Pa (0.00394 mm Hg) Log Koa (Koawin est ): 7.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E-006 Octanol/air (Koa) model: 1.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000206 Mackay model : 0.000457 Octanol/air (Koa) model: 0.00115 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5408 E-12 cm3/molecule-sec Half-Life = 4.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.517 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.96 Log Koc: 1.379 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 = 0.500 (BCF = 3.162) log Kow used: 2.46 (expkow database) Volatilization from Water: Henry LC: 4.88E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.4E+004 hours (583.3 days) Half-Life from Model Lake : 1.528E+005 hours (6368 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.714 101 1000 Water 20.3 360 1000 Soil 78.9 720 1000 Sediment 0.133 3.24e+003 0 Persistence Time: 679 hr
