4-Methylphenanthrene C15H12 structure – Flashcards
Flashcard maker : Jonathan Walsh
Contents
| Molecular Formula | C15H12 |
| Average mass | 192.256 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 353.5±9.0 °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: | 353.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.5±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) = 5.08 Exper. Ref: Wang,L et al. (1986) 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): 2.45E-005 (Modified Grain method) MP (exp database): 123 deg C VP (exp database): 1.50E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.00014 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1706 log Kow used: 5.08 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.269 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30853 mg/L Wat Sol (Exper. database match) = 0.27 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) 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 Exper Database: 4.93E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.633E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (exp database) Log Kaw used: -2.696 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.776 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): 0.0187 Pa (0.00014 mm Hg) Log Koa (Koawin est ): 7.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000161 Octanol/air (Koa) model: 1.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00577 Mackay model : 0.0127 Octanol/air (Koa) model: 0.00117 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): 0.00923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.444E+004 Log Koc: 4.537 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 = 3.212 (BCF = 1628) log Kow used: 5.08 (expkow database) Volatilization from Water: Henry LC: 4.93E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 17.88 hours Half-Life from Model Lake : 311.3 hours (12.97 days) Removal In Wastewater Treatment: Total removal: 80.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.15 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.273 7.53 1000 Water 9.93 900 1000 Soil 62.8 1.8e+003 1000 Sediment 27 8.1e+003 0 Persistence Time: 1.38e+003 hr
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