3-Hydroxymethyl-phenol C7H8O2 structure – Flashcards
Flashcard maker : Jay Barber
Contents
| Molecular Formula | C7H8O2 |
| Average mass | 124.137 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 289.2±15.0 °C at 760 mmHg |
| Flash Point | 147.3±15.0 °C |
| Molar Refractivity | 34.6±0.3 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 54.2±3.0 dyne/cm |
| Molar Volume | 101.7±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: | 289.2±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.8±3.0 kJ/mol |
| Flash Point: | 147.3±15.0 °C |
| Index of Refraction: | 1.596 |
| Molar Refractivity: | 34.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.30 |
| ACD/LogD (pH 5.5): | 0.52 |
| ACD/BCF (pH 5.5): | 1.45 |
| ACD/KOC (pH 5.5): | 45.45 |
| ACD/LogD (pH 7.4): | 0.51 |
| ACD/BCF (pH 7.4): | 1.45 |
| ACD/KOC (pH 7.4): | 45.26 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 54.2±3.0 dyne/cm |
| Molar Volume: | 101.7±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) = 0.60 Log Kow (Exper. database match) = 0.49 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.58 (Adapted Stein & Brown method) Melting Pt (deg C): 57.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000576 (Modified Grain method) MP (exp database): 73 deg C Subcooled liquid VP: 0.00164 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): 4.547e+005 log Kow used: 0.49 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.7e+004 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 67000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-011 atm-m3/mole Group Method: 5.73E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.069E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (exp database) Log Kaw used: -9.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9630 Biowin2 (Non-Linear Model) : 0.9635 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1412 (weeks ) Biowin4 (Primary Survey Model) : 3.8378 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5454 Biowin6 (MITI Non-Linear Model): 0.6879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6605 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): 0.219 Pa (0.00164 mm Hg) Log Koa (Koawin est ): 9.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E-005 Octanol/air (Koa) model: 0.00082 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000495 Mackay model : 0.0011 Octanol/air (Koa) model: 0.0616 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.3623 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.486 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.37 Log Koc: 1.404 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: 0.49 (expkow database) Volatilization from Water: Henry LC: 5.73E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.138E+008 hours (4.744E+006 days) Half-Life from Model Lake : 1.242E+009 hours (5.175E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000133 2.97 1000 Water 37.4 360 1000 Soil 62.5 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 589 hr
