2-Methylphenanthrene C15H12 structure – Flashcards
Flashcard maker : Ewan Knight
Contents
| Molecular Formula | C15H12 |
| Average mass | 192.256 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 338.8±0.0 °C at 760 mmHg |
| Flash Point | 157.5±12.8 °C |
| Molar Refractivity | 66.8±0.3 cm3 |
| Polarizability | 26.5±0.5 10-24cm3 |
| Surface Tension | 45.8±3.0 dyne/cm |
| Molar Volume | 173.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 338.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.9±0.8 kJ/mol |
| Flash Point: | 157.5±12.8 °C |
| Index of Refraction: | 1.694 |
| Molar Refractivity: | 66.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.14 |
| ACD/LogD (pH 5.5): | 5.05 |
| ACD/BCF (pH 5.5): | 4033.08 |
| ACD/KOC (pH 5.5): | 13258.93 |
| ACD/LogD (pH 7.4): | 5.05 |
| ACD/BCF (pH 7.4): | 4033.08 |
| ACD/KOC (pH 7.4): | 13258.93 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 26.5±0.5 10-24cm3 |
| Surface Tension: | 45.8±3.0 dyne/cm |
| Molar Volume: | 173.9±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) = 4.89 Log Kow (Exper. database match) = 5.15 Exper. Ref: Wang,L et al. (1986) Log Kow (Exper. database match) = 4.86 Exper. Ref: Veith,GD et al. (1979) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.75 (Adapted Stein & Brown method) Melting Pt (deg C): 93.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-005 (Modified Grain method) MP (exp database): 57-59 deg C BP (exp database): 155-160 @ 3 mm Hg deg C Subcooled liquid VP: 0.000132 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): 0.2629 log Kow used: 4.86 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.28 mg/L (25 deg C) Exper. Ref: ISNARD,P & LAMBERT,S (1989) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30853 mg/L Wat Sol (Exper. database match) = 0.28 Exper. Ref: ISNARD,P & LAMBERT,S (1989) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-005 atm-m3/mole Group Method: 2.74E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.418E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (exp database) Log Kaw used: -2.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7107 Biowin2 (Non-Linear Model) : 0.7018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6994 (weeks-months) Biowin4 (Primary Survey Model) : 3.5018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2556 Biowin6 (MITI Non-Linear Model): 0.1630 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3946 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3790 BioHC Half-Life (days) : 23.9308 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0176 Pa (0.000132 mm Hg) Log Koa (Koawin est ): 7.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00017 Octanol/air (Koa) model: 7.67E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00612 Mackay model : 0.0135 Octanol/air (Koa) model: 0.000614 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0738 E-12 cm3/molecule-sec Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.373E+004 Log Koc: 4.528 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 = 3.042 (BCF = 1102) log Kow used: 4.86 (expkow database) Volatilization from Water: Henry LC: 2.74E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 31.04 hours (1.293 days) Half-Life from Model Lake : 454.9 hours (18.95 days) Removal In Wastewater Treatment: Total removal: 72.94 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.96 percent Total to Air: 0.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.282 7.53 1000 Water 12 900 1000 Soil 67.6 1.8e+003 1000 Sediment 20.2 8.1e+003 0 Persistence Time: 1.28e+003 hr
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