Acephenanthrylene C16H10 structure – Flashcards
Flashcard maker : Sarah Taylor
Molecular Formula | C16H10 |
Average mass | 202.251 Da |
Density | 1.2±0.1 g/cm3 |
Boiling Point | 405.7±12.0 °C at 760 mmHg |
Flash Point | 188.6±13.7 °C |
Molar Refractivity | 69.1±0.3 cm3 |
Polarizability | 27.4±0.5 10-24cm3 |
Surface Tension | 60.4±3.0 dyne/cm |
Molar Volume | 162.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.2±0.1 g/cm3 |
Boiling Point: | 405.7±12.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
Enthalpy of Vaporization: | 63.2±0.8 kJ/mol |
Flash Point: | 188.6±13.7 °C |
Index of Refraction: | 1.796 |
Molar Refractivity: | 69.1±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 1 |
ACD/LogP: | 5.50 |
ACD/LogD (pH 5.5): | 5.26 |
ACD/BCF (pH 5.5): | 5808.61 |
ACD/KOC (pH 5.5): | 17215.30 |
ACD/LogD (pH 7.4): | 5.26 |
ACD/BCF (pH 7.4): | 5808.61 |
ACD/KOC (pH 7.4): | 17215.30 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 27.4±0.5 10-24cm3 |
Surface Tension: | 60.4±3.0 dyne/cm |
Molar Volume: | 162.3±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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.60 (Adapted Stein & Brown method) Melting Pt (deg C): 100.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000114 (Modified Grain method) Subcooled liquid VP: 0.000615 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): 1.701 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30754 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.793E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -1.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6508 Biowin2 (Non-Linear Model) : 0.5305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7500 (weeks-months) Biowin4 (Primary Survey Model) : 3.5545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1774 Biowin6 (MITI Non-Linear Model): 0.0635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0132 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2378 BioHC Half-Life (days) : 17.2899 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.082 Pa (0.000615 mm Hg) Log Koa (Koawin est ): 6.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E-005 Octanol/air (Koa) model: 1.84E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00132 Mackay model : 0.00292 Octanol/air (Koa) model: 0.000147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.6122 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.964 Min Ozone Reaction: OVERALL Ozone Rate Constant = 19.615000 E-17 cm3/molecule-sec Half-Life = 0.058 Days (at 7E11 mol/cm3) Half-Life = 1.402 Hrs Fraction sorbed to airborne particulates (phi): 0.00212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.21E+004 Log Koc: 4.624 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 = 3.261 (BCF = 1826) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 0.000451 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.306 hours Half-Life from Model Lake : 155.6 hours (6.484 days) Removal In Wastewater Treatment: Total removal: 82.58 percent Total biodegradation: 0.68 percent Total sludge adsorption: 79.41 percent Total to Air: 2.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0298 0.548 1000 Water 7.49 900 1000 Soil 69.3 1.8e+003 1000 Sediment 23.1 8.1e+003 0 Persistence Time: 1.24e+003 hr
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