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Benzyl 9-oxo-9H-fluorene-3-carboxylate
c1ccc(cc1)COC(=O)c2ccc3c(c2)-c4ccccc4C3=O
InChI=1S/C21H14O3/c22-20-17-9-5-4-8-16(17)19-12-15(10-11-18(19)20)21(23)24-13-14-6-2-1-3-7-14/h1-12H,13H2
NCIFBRHXIDGDDR-UHFFFAOYSA-N
CSID:701570, http://www.chemspider.com/Chemical-Structure.701570.html (accessed 17:55, Jun 3, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.80 (Adapted Stein & Brown method) Melting Pt (deg C): 188.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-009 (Modified Grain method) Subcooled liquid VP: 1.99E-007 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): 0.03507 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022118 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.541E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -7.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9070 Biowin2 (Non-Linear Model) : 0.9815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6443 (weeks-months) Biowin4 (Primary Survey Model) : 3.6058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2814 Biowin6 (MITI Non-Linear Model): 0.1243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3183 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): 2.65E-005 Pa (1.99E-007 mm Hg) Log Koa (Koawin est ): 12.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.113 Octanol/air (Koa) model: 2.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.803 Mackay model : 0.9 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1252 E-12 cm3/molecule-sec Half-Life = 1.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.031E+004 Log Koc: 4.308 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.489E+000 L/mol-sec Kb Half-Life at pH 8: 5.387 days Kb Half-Life at pH 7: 53.874 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.382 (BCF = 241.1) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 3.52E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.949E+006 hours (1.229E+005 days) Half-Life from Model Lake : 3.217E+007 hours (1.34E+006 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.0131 25.3 1000 Water 7.75 900 1000 Soil 70.7 1.8e+003 1000 Sediment 21.5 8.1e+003 0 Persistence Time: 2.29e+003 hr
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