Pyrogallol C6H6O3 structure – Flashcards
Flashcard maker : Ewan Knight
Contents
| Molecular Formula | C6H6O3 |
| Average mass | 126.110 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 309.0±0.0 °C at 760 mmHg |
| Flash Point | 164.3±16.9 °C |
| Molar Refractivity | 31.9±0.3 cm3 |
| Polarizability | 12.6±0.5 10-24cm3 |
| Surface Tension | 78.7±3.0 dyne/cm |
| Molar Volume | 84.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Spectroscopy
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 309.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.2±3.0 kJ/mol |
| Flash Point: | 164.3±16.9 °C |
| Index of Refraction: | 1.677 |
| Molar Refractivity: | 31.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.29 |
| ACD/LogD (pH 5.5): | 0.45 |
| ACD/BCF (pH 5.5): | 1.30 |
| ACD/KOC (pH 5.5): | 41.94 |
| ACD/LogD (pH 7.4): | 0.44 |
| ACD/BCF (pH 7.4): | 1.27 |
| ACD/KOC (pH 7.4): | 41.17 |
| Polar Surface Area: | 61 Å2 |
| Polarizability: | 12.6±0.5 10-24cm3 |
| Surface Tension: | 78.7±3.0 dyne/cm |
| Molar Volume: | 84.7±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) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.20 (Adapted Stein & Brown method) Melting Pt (deg C): 96.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-005 (Modified Grain method) MP (exp database): 133 deg C BP (exp database): 309 deg C VP (exp database): 4.79E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.0056 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): 5.331e+004 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5.07e+005 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2194e+005 mg/L Wat Sol (Exper. database match) = 507000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-015 atm-m3/mole Group Method: 9.96E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.642E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -12.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0349 Biowin2 (Non-Linear Model) : 0.9810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0896 (weeks ) Biowin4 (Primary Survey Model) : 3.7849 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5543 Biowin6 (MITI Non-Linear Model): 0.6705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7920 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): 0.747 Pa (0.0056 mm Hg) Log Koa (Koawin est ): 13.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E-006 Octanol/air (Koa) model: 9.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000145 Mackay model : 0.000321 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.4200 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 732.5 Log Koc: 2.865 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: 0.97 (estimated) Volatilization from Water: Henry LC: 9.96E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.601E+010 hours (2.751E+009 days) Half-Life from Model Lake : 7.201E+011 hours (3.001E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.27e-007 1.28 1000 Water 34.8 360 1000 Soil 65.1 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 608 hr
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