4-Biphenylylmethanol C13H12O structure – Flashcards
Flashcard maker : Sabrina Peterson
Contents
| Molecular Formula | C13H12O |
| Average mass | 184.234 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 340.0±21.0 °C at 760 mmHg |
| Flash Point | 154.9±17.8 °C |
| Molar Refractivity | 57.3±0.3 cm3 |
| Polarizability | 22.7±0.5 10-24cm3 |
| Surface Tension | 44.0±3.0 dyne/cm |
| Molar Volume | 168.5±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 340.0±21.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.6±3.0 kJ/mol |
| Flash Point: | 154.9±17.8 °C |
| Index of Refraction: | 1.595 |
| Molar Refractivity: | 57.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.79 |
| ACD/LogD (pH 5.5): | 2.76 |
| ACD/BCF (pH 5.5): | 73.12 |
| ACD/KOC (pH 5.5): | 751.42 |
| ACD/LogD (pH 7.4): | 2.76 |
| ACD/BCF (pH 7.4): | 73.12 |
| ACD/KOC (pH 7.4): | 751.42 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 22.7±0.5 10-24cm3 |
| Surface Tension: | 44.0±3.0 dyne/cm |
| Molar Volume: | 168.5±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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.64 (Adapted Stein & Brown method) Melting Pt (deg C): 86.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-006 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 638.5 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 207.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-008 atm-m3/mole Group Method: 3.70E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.947E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -6.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9467 Biowin2 (Non-Linear Model) : 0.9647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9740 (weeks ) Biowin4 (Primary Survey Model) : 3.7163 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3434 Biowin6 (MITI Non-Linear Model): 0.3032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3208 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): 0.00137 Pa (1.03E-005 mm Hg) Log Koa (Koawin est ): 9.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00218 Octanol/air (Koa) model: 0.000249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0731 Mackay model : 0.149 Octanol/air (Koa) model: 0.0195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9232 E-12 cm3/molecule-sec Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.750 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 591.6 Log Koc: 2.772 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 = 0.836 (BCF = 6.861) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 3.7E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.148E+005 hours (8949 days) Half-Life from Model Lake : 2.343E+006 hours (9.763E+004 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.0678 23.5 1000 Water 17.6 360 1000 Soil 82.1 720 1000 Sediment 0.219 3.24e+003 0 Persistence Time: 751 hr
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