m-Anisaldehyde C8H8O2 structure – Flashcards
Flashcard maker : Adrien Vincent
Contents
| Molecular Formula | C8H8O2 |
| Average mass | 136.148 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 230.8±13.0 °C at 760 mmHg |
| Flash Point | 100.2±13.4 °C |
| Molar Refractivity | 39.7±0.3 cm3 |
| Polarizability | 15.7±0.5 10-24cm3 |
| Surface Tension | 37.2±3.0 dyne/cm |
| Molar Volume | 125.1±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 230.8±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.7±3.0 kJ/mol |
| Flash Point: | 100.2±13.4 °C |
| Index of Refraction: | 1.547 |
| Molar Refractivity: | 39.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.65 |
| ACD/LogD (pH 5.5): | 1.70 |
| ACD/BCF (pH 5.5): | 11.51 |
| ACD/KOC (pH 5.5): | 200.04 |
| ACD/LogD (pH 7.4): | 1.70 |
| ACD/BCF (pH 7.4): | 11.51 |
| ACD/KOC (pH 7.4): | 200.04 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 15.7±0.5 10-24cm3 |
| Surface Tension: | 37.2±3.0 dyne/cm |
| Molar Volume: | 125.1±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) = 1.79 Log Kow (Exper. database match) = 1.71 Exper. Ref: Bazaco,JF & Coca,CM (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.63 (Adapted Stein & Brown method) Melting Pt (deg C): 12.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0742 (Mean VP of Antoine & Grain methods) BP (exp database): 231 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3010 log Kow used: 1.71 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3096.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.94E-007 atm-m3/mole Group Method: 2.28E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.416E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (exp database) Log Kaw used: -4.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0993 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8625 (weeks ) Biowin4 (Primary Survey Model) : 3.9251 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9470 Biowin6 (MITI Non-Linear Model): 0.9594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6754 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): 9.35 Pa (0.0701 mm Hg) Log Koa (Koawin est ): 6.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E-007 Octanol/air (Koa) model: 3.88E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.16E-005 Mackay model : 2.57E-005 Octanol/air (Koa) model: 3.11E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.6150 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.485 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.26 Log Koc: 1.367 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 = 0.617 (BCF = 4.137) log Kow used: 1.71 (expkow database) Volatilization from Water: Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 31.15 hours (1.298 days) Half-Life from Model Lake : 437.7 hours (18.24 days) Removal In Wastewater Treatment: Total removal: 3.27 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 1.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.25 8.97 1000 Water 35.5 360 1000 Soil 63.1 720 1000 Sediment 0.0964 3.24e+003 0 Persistence Time: 365 hr
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