3,6-Dimethylphenanthrene C16H14 structure – Flashcards
Flashcard maker : Kael Dunlap
Contents
| Molecular Formula | C16H14 |
| Average mass | 206.282 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 363.0±0.0 °C at 760 mmHg |
| Flash Point | 168.4±13.7 °C |
| Molar Refractivity | 71.6±0.3 cm3 |
| Polarizability | 28.4±0.5 10-24cm3 |
| Surface Tension | 44.1±3.0 dyne/cm |
| Molar Volume | 190.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 363.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.5±0.8 kJ/mol |
| Flash Point: | 168.4±13.7 °C |
| Index of Refraction: | 1.676 |
| Molar Refractivity: | 71.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.60 |
| ACD/LogD (pH 5.5): | 5.34 |
| ACD/BCF (pH 5.5): | 6749.57 |
| ACD/KOC (pH 5.5): | 19168.45 |
| ACD/LogD (pH 7.4): | 5.34 |
| ACD/BCF (pH 7.4): | 6749.57 |
| ACD/KOC (pH 7.4): | 19168.45 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 28.4±0.5 10-24cm3 |
| Surface Tension: | 44.1±3.0 dyne/cm |
| Molar Volume: | 190.2±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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.49 (Adapted Stein & Brown method) Melting Pt (deg C): 108.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-006 (Modified Grain method) MP (exp database): 144-146 deg C Subcooled liquid VP: 0.000122 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): 0.07133 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.098746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-005 atm-m3/mole Group Method: 2.94E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.888E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -2.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7587 Biowin2 (Non-Linear Model) : 0.7744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5936 (weeks-months) Biowin4 (Primary Survey Model) : 3.4131 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2471 Biowin6 (MITI Non-Linear Model): 0.1354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6709 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5827 BioHC Half-Life (days) : 38.2603 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0163 Pa (0.000122 mm Hg) Log Koa (Koawin est ): 8.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000184 Octanol/air (Koa) model: 2.65E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00662 Mackay model : 0.0145 Octanol/air (Koa) model: 0.00211 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.8749 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.065 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.463E+004 Log Koc: 4.737 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 = 3.488 (BCF = 3080) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 2.94E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 30.07 hours (1.253 days) Half-Life from Model Lake : 448.4 hours (18.69 days) Removal In Wastewater Treatment: Total removal: 87.51 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.65 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.168 6.13 1000 Water 7.43 900 1000 Soil 50.1 1.8e+003 1000 Sediment 42.3 8.1e+003 0 Persistence Time: 1.74e+003 hr
