9-{[2-(Phenylethynyl)phenyl]ethynyl}-9H-fluoren-9-ol
c1ccc(cc1)C#Cc2ccccc2C#CC3(c4ccccc4-c5c3cccc5)O
InChI=1S/C29H18O/c30-29(27-16-8-6-14-25(27)26-15-7-9-17-28(26)29)21-20-24-13-5-4-12-23(24)19-18-22-10-2-1-3-11-22/h1-17,30H
WMKRWYYIWFGCQO-UHFFFAOYSA-N
CSID:9124182, http://www.chemspider.com/Chemical-Structure.9124182.html (accessed 21:00, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.86 (Adapted Stein & Brown method) Melting Pt (deg C): 238.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-014 (Modified Grain method) Subcooled liquid VP: 3.54E-012 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): 0.001957 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00041301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.474E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -10.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5096 Biowin2 (Non-Linear Model) : 0.0874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1639 (months ) Biowin4 (Primary Survey Model) : 3.1474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2184 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9023 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.72E-010 Pa (3.54E-012 mm Hg) Log Koa (Koawin est ): 17.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E+003 Octanol/air (Koa) model: 4.04E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.7890 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.012 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.468000 E-17 cm3/molecule-sec Half-Life = 2.449 Days (at 7E11 mol/cm3) Half-Life = 58.769 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.903E+006 Log Koc: 6.950 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 = 4.442 (BCF = 2.765e+004) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 7.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.608E+009 hours (6.701E+007 days) Half-Life from Model Lake : 1.754E+010 hours (7.31E+008 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0306 3.77 1000 Water 1.71 1.44e+003 1000 Soil 34 2.88e+003 1000 Sediment 64.2 1.3e+004 0 Persistence Time: 4.68e+003 hr
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