2-Methyl-9H-fluorene C14H12 structure – Flashcards
Flashcard maker : Emily Kemp
Contents
Molecular Formula | C14H12 |
Average mass | 180.245 Da |
Density | 1.1±0.1 g/cm3 |
Boiling Point | 318.0±0.0 °C at 760 mmHg |
Flash Point | 146.1±11.7 °C |
Molar Refractivity | 58.6±0.3 cm3 |
Polarizability | 23.2±0.5 10-24cm3 |
Surface Tension | 44.2±3.0 dyne/cm |
Molar Volume | 164.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.1±0.1 g/cm3 |
Boiling Point: | 318.0±0.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
Enthalpy of Vaporization: | 53.7±0.8 kJ/mol |
Flash Point: | 146.1±11.7 °C |
Index of Refraction: | 1.631 |
Molar Refractivity: | 58.6±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 4.62 |
ACD/LogD (pH 5.5): | 4.34 |
ACD/BCF (pH 5.5): | 1180.76 |
ACD/KOC (pH 5.5): | 5503.67 |
ACD/LogD (pH 7.4): | 4.34 |
ACD/BCF (pH 7.4): | 1180.76 |
ACD/KOC (pH 7.4): | 5503.67 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 23.2±0.5 10-24cm3 |
Surface Tension: | 44.2±3.0 dyne/cm |
Molar Volume: | 164.6±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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.25 (Adapted Stein & Brown method) Melting Pt (deg C): 79.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000398 (Modified Grain method) Subcooled liquid VP: 0.00133 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): 0.5408 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-004 atm-m3/mole Group Method: 3.70E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.745E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -2.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.681 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) : 0.2192 Biowin6 (MITI Non-Linear Model): 0.1605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3255 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3838 BioHC Half-Life (days) : 24.2006 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.177 Pa (0.00133 mm Hg) Log Koa (Koawin est ): 6.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-005 Octanol/air (Koa) model: 1.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000611 Mackay model : 0.00135 Octanol/air (Koa) model: 9.42E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.8967 E-12 cm3/molecule-sec Half-Life = 0.770 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.236 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.829E+004 Log Koc: 4.262 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 = 2.813 (BCF = 650.7) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 3.7E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 22.61 hours Half-Life from Model Lake : 359.3 hours (14.97 days) Removal In Wastewater Treatment: Total removal: 59.61 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.32 percent Total to Air: 0.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.688 18.5 1000 Water 13.3 900 1000 Soil 74.5 1.8e+003 1000 Sediment 11.5 8.1e+003 0 Persistence Time: 1.16e+003 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop