2-Methylanthracene C15H12 structure – Flashcards
Flashcard maker : Kieran Carr
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
- 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): | 5.21 |
| ACD/BCF (pH 5.5): | 5391.44 |
| ACD/KOC (pH 5.5): | 16320.98 |
| ACD/LogD (pH 7.4): | 5.21 |
| ACD/BCF (pH 7.4): | 5391.44 |
| ACD/KOC (pH 7.4): | 16320.98 |
| 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) = 5.00 Exper. Ref: Alcorn,CJ et al. (1993) 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): 2.58E-006 (Modified Grain method) MP (exp database): 209 deg C VP (exp database): 5.34E-06 mm Hg at 25 deg C Subcooled liquid VP: 0.000353 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): 0.1996 log Kow used: 5.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0213 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) = 0.02 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 Henrys LC [VP/WSol estimate using EPI values]: 3.270E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (exp database) Log Kaw used: -2.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.635 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) : 2.2937 BioHC Half-Life (days) : 196.6508 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0471 Pa (0.000353 mm Hg) Log Koa (Koawin est ): 7.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.37E-005 Octanol/air (Koa) model: 1.06E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0023 Mackay model : 0.00507 Octanol/air (Koa) model: 0.000847 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.5599 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00369 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.304E+004 Log Koc: 4.519 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 = 3.150 (BCF = 1413) log Kow used: 5.00 (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: 77.81 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.87 percent Total to Air: 0.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0918 2.46 1000 Water 10.9 900 1000 Soil 64 1.8e+003 1000 Sediment 25 8.1e+003 0 Persistence Time: 1.36e+003 hr
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