1-(3-Biphenylyl)ethanone C14H12O structure – Flashcards
Flashcard maker : Jazzlyn Sampson
Contents
| Molecular Formula | C14H12O |
| Average mass | 196.245 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 347.8±21.0 °C at 760 mmHg |
| Flash Point | 151.6±17.0 °C |
| Molar Refractivity | 60.9±0.3 cm3 |
| Polarizability | 24.1±0.5 10-24cm3 |
| Surface Tension | 39.1±3.0 dyne/cm |
| Molar Volume | 186.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 347.8±21.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.2±3.0 kJ/mol |
| Flash Point: | 151.6±17.0 °C |
| Index of Refraction: | 1.567 |
| Molar Refractivity: | 60.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.42 |
| ACD/LogD (pH 5.5): | 3.51 |
| ACD/BCF (pH 5.5): | 275.76 |
| ACD/KOC (pH 5.5): | 1943.30 |
| ACD/LogD (pH 7.4): | 3.51 |
| ACD/BCF (pH 7.4): | 275.76 |
| ACD/KOC (pH 7.4): | 1943.30 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 24.1±0.5 10-24cm3 |
| Surface Tension: | 39.1±3.0 dyne/cm |
| Molar Volume: | 186.2±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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.86 (Adapted Stein & Brown method) Melting Pt (deg C): 84.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000107 (Modified Grain method) Subcooled liquid VP: 0.000394 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): 53.01 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-007 atm-m3/mole Group Method: 8.68E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.212E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -4.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7890 Biowin2 (Non-Linear Model) : 0.8275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7650 (weeks ) Biowin4 (Primary Survey Model) : 3.5473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3204 Biowin6 (MITI Non-Linear Model): 0.2305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2761 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): 0.0525 Pa (0.000394 mm Hg) Log Koa (Koawin est ): 7.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E-005 Octanol/air (Koa) model: 2.2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00206 Mackay model : 0.00455 Octanol/air (Koa) model: 0.00176 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9171 E-12 cm3/molecule-sec Half-Life = 2.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.103 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0033 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1745 Log Koc: 3.242 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 = 1.107 (BCF = 12.79) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 8.68E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 946.4 hours (39.43 days) Half-Life from Model Lake : 1.044E+004 hours (435.1 days) Removal In Wastewater Treatment: Total removal: 11.78 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.43 52.2 1000 Water 22.9 360 1000 Soil 73.7 720 1000 Sediment 0.901 3.24e+003 0 Persistence Time: 514 hr
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