3-Hydroxyphenylacetic acid C8H8O3 structure – Flashcards
Flashcard maker : Jonathan Walsh
Contents
| Molecular Formula | C8H8O3 |
| Average mass | 152.147 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 349.0±17.0 °C at 760 mmHg |
| Flash Point | 179.1±17.4 °C |
| Molar Refractivity | 39.2±0.3 cm3 |
| Polarizability | 15.6±0.5 10-24cm3 |
| Surface Tension | 59.8±3.0 dyne/cm |
| Molar Volume | 115.3±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 349.0±17.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.6±3.0 kJ/mol |
| Flash Point: | 179.1±17.4 °C |
| Index of Refraction: | 1.596 |
| Molar Refractivity: | 39.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.77 |
| ACD/LogD (pH 5.5): | -0.41 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 3.43 |
| ACD/LogD (pH 7.4): | -2.18 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 58 Å2 |
| Polarizability: | 15.6±0.5 10-24cm3 |
| Surface Tension: | 59.8±3.0 dyne/cm |
| Molar Volume: | 115.3±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) = 0.95 Log Kow (Exper. database match) = 0.85 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.39 (Adapted Stein & Brown method) Melting Pt (deg C): 102.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-005 (Modified Grain method) MP (exp database): 132 deg C BP (exp database): 190 @ 11 mm Hg deg C Subcooled liquid VP: 0.00032 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): 1.317e+005 log Kow used: 0.85 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0403e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.104E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (exp database) Log Kaw used: -9.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9183 Biowin2 (Non-Linear Model) : 0.9515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2091 (weeks ) Biowin4 (Primary Survey Model) : 3.9850 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4821 Biowin6 (MITI Non-Linear Model): 0.5280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6001 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): 0.0427 Pa (0.00032 mm Hg) Log Koa (Koawin est ): 10.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-005 Octanol/air (Koa) model: 0.00925 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00253 Mackay model : 0.00559 Octanol/air (Koa) model: 0.425 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.6395 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.41 Log Koc: 1.627 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: 0.85 (expkow database) Volatilization from Water: Henry LC: 4.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.57E+008 hours (6.542E+006 days) Half-Life from Model Lake : 1.713E+009 hours (7.136E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000105 4.53 1000 Water 35.7 360 1000 Soil 64.2 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 601 hr
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