9,10-Dihydrophenanthrene C14H12 structure – Flashcards
Flashcard maker : Niamh Mitchell
Contents
| Molecular Formula | C14H12 |
| Average mass | 180.245 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 307.8±12.0 °C at 760 mmHg |
| Flash Point | 144.1±10.3 °C |
| Molar Refractivity | 58.4±0.3 cm3 |
| Polarizability | 23.2±0.5 10-24cm3 |
| Surface Tension | 43.6±3.0 dyne/cm |
| Molar Volume | 166.1±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: | 307.8±12.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.7±0.8 kJ/mol |
| Flash Point: | 144.1±10.3 °C |
| Index of Refraction: | 1.621 |
| Molar Refractivity: | 58.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.04 |
| ACD/LogD (pH 5.5): | 4.81 |
| ACD/BCF (pH 5.5): | 2680.75 |
| ACD/KOC (pH 5.5): | 9897.86 |
| ACD/LogD (pH 7.4): | 4.81 |
| ACD/BCF (pH 7.4): | 2680.75 |
| ACD/KOC (pH 7.4): | 9897.86 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 23.2±0.5 10-24cm3 |
| Surface Tension: | 43.6±3.0 dyne/cm |
| Molar Volume: | 166.1±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) = 4.74 Log Kow (Exper. database match) = 4.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.56 (Adapted Stein & Brown method) Melting Pt (deg C): 72.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00102 (Modified Grain method) MP (exp database): 34.5 deg C BP (exp database): 168-169 @ 15 mm Hg deg C VP (exp database): 6.00E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000745 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): 0.5883 log Kow used: 4.52 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-004 atm-m3/mole Group Method: 6.74E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.112E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (exp database) Log Kaw used: -2.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7711 Biowin2 (Non-Linear Model) : 0.8325 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6511 (weeks-months) Biowin4 (Primary Survey Model) : 3.4506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1302 Biowin6 (MITI Non-Linear Model): 0.1228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1709 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3574 BioHC Half-Life (days) : 22.7744 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0993 Pa (0.000745 mm Hg) Log Koa (Koawin est ): 6.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E-005 Octanol/air (Koa) model: 8.95E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00109 Mackay model : 0.00241 Octanol/air (Koa) model: 7.16E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5514 E-12 cm3/molecule-sec Half-Life = 1.014 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.164 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.083E+004 Log Koc: 4.319 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 = 2.780 (BCF = 603.1) log Kow used: 4.52 (expkow database) Volatilization from Water: Henry LC: 6.74E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 13.03 hours Half-Life from Model Lake : 254.7 hours (10.61 days) Removal In Wastewater Treatment: Total removal: 57.96 percent Total biodegradation: 0.52 percent Total sludge adsorption: 56.05 percent Total to Air: 1.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.933 24.3 1000 Water 12.6 900 1000 Soil 76.6 1.8e+003 1000 Sediment 9.89 8.1e+003 0 Persistence Time: 1.13e+003 hr
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