4-Anisic acid C8H8O3 structure – Flashcards
Flashcard maker : Sean Hill
Contents
| Molecular Formula | C8H8O3 |
| Average mass | 152.147 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 278.3±13.0 °C at 760 mmHg |
| Flash Point | 115.5±13.3 °C |
| Molar Refractivity | 39.9±0.3 cm3 |
| Polarizability | 15.8±0.5 10-24cm3 |
| Surface Tension | 44.9±3.0 dyne/cm |
| Molar Volume | 126.0±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: | 278.3±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.6±3.0 kJ/mol |
| Flash Point: | 115.5±13.3 °C |
| Index of Refraction: | 1.546 |
| Molar Refractivity: | 39.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.96 |
| ACD/LogD (pH 5.5): | 0.82 |
| ACD/BCF (pH 5.5): | 1.37 |
| ACD/KOC (pH 5.5): | 21.78 |
| ACD/LogD (pH 7.4): | -0.84 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 15.8±0.5 10-24cm3 |
| Surface Tension: | 44.9±3.0 dyne/cm |
| Molar Volume: | 126.0±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) = 1.96 Log Kow (Exper. database match) = 1.96 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.34 (Adapted Stein & Brown method) Melting Pt (deg C): 77.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000144 (Modified Grain method) MP (exp database): 185 deg C BP (exp database): 276.5 deg C Subcooled liquid VP: 0.00673 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): 1573 log Kow used: 1.96 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 530 mg/L (37 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 874.24 mg/L Wat Sol (Exper. database match) = 530.00 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 : 6.41E-009 atm-m3/mole Group Method: 3.70E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.833E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (exp database) Log Kaw used: -6.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9839 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8927 (weeks ) Biowin4 (Primary Survey Model) : 3.7131 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8650 Biowin6 (MITI Non-Linear Model): 0.9169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8184 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): 0.897 Pa (0.00673 mm Hg) Log Koa (Koawin est ): 8.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34E-006 Octanol/air (Koa) model: 8.55E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000121 Mackay model : 0.000267 Octanol/air (Koa) model: 0.00679 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3119 E-12 cm3/molecule-sec Half-Life = 1.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.784 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.32 Log Koc: 1.013 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: 1.96 (expkow database) Volatilization from Water: Henry LC: 3.7E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.952E+004 hours (813.3 days) Half-Life from Model Lake : 2.13E+005 hours (8877 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.539 27.6 1000 Water 25.3 360 1000 Soil 74.1 720 1000 Sediment 0.0856 3.24e+003 0 Persistence Time: 609 hr
