4-Hydroxymethylcatechol C7H8O3 structure – Flashcards
Flashcard maker : Robert Carter
| Molecular Formula | C7H8O3 |
| Average mass | 140.137 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 362.8±27.0 °C at 760 mmHg |
| Flash Point | 190.3±18.3 °C |
| Molar Refractivity | 36.5±0.3 cm3 |
| Polarizability | 14.5±0.5 10-24cm3 |
| Surface Tension | 71.2±3.0 dyne/cm |
| Molar Volume | 100.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 362.8±27.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.2±3.0 kJ/mol |
| Flash Point: | 190.3±18.3 °C |
| Index of Refraction: | 1.649 |
| Molar Refractivity: | 36.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.30 |
| ACD/LogD (pH 5.5): | -0.07 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 21.90 |
| ACD/LogD (pH 7.4): | -0.07 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 21.64 |
| Polar Surface Area: | 61 Å2 |
| Polarizability: | 14.5±0.5 10-24cm3 |
| Surface Tension: | 71.2±3.0 dyne/cm |
| Molar Volume: | 100.1±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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.36 (Adapted Stein & Brown method) Melting Pt (deg C): 100.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-005 (Modified Grain method) Subcooled liquid VP: 8.41E-005 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): 8.204e+005 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-015 atm-m3/mole Group Method: 7.05E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.439E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -13.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0712 Biowin2 (Non-Linear Model) : 0.9812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1622 (weeks ) Biowin4 (Primary Survey Model) : 3.8544 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5538 Biowin6 (MITI Non-Linear Model): 0.6675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8367 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): 0.0112 Pa (8.41E-005 mm Hg) Log Koa (Koawin est ): 13.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000268 Octanol/air (Koa) model: 3.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00957 Mackay model : 0.021 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.7002 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.94 Log Koc: 1.623 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: 0.12 (estimated) Volatilization from Water: Henry LC: 7.05E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.831E+011 hours (4.096E+010 days) Half-Life from Model Lake : 1.072E+013 hours (4.469E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.67e-008 4.23 1000 Water 38.3 360 1000 Soil 61.6 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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