4-[5-(4-Methoxyphenyl)-1,3-oxazol-2-yl]-9H-fluoren-9-one
COc1ccc(cc1)c2cnc(o2)c3cccc4c3-c5ccccc5C4=O
InChI=1S/C23H15NO3/c1-26-15-11-9-14(10-12-15)20-13-24-23(27-20)19-8-4-7-18-21(19)16-5-2-3-6-17(16)22(18)25/h2-13H,1H3
SVICLWPFAQYZLX-UHFFFAOYSA-N
CSID:2628627, http://www.chemspider.com/Chemical-Structure.2628627.html (accessed 02:00, Oct 3, 2023)
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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.68 (Adapted Stein & Brown method) Melting Pt (deg C): 230.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method) Subcooled liquid VP: 3.02E-009 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): 0.01164 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.510E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -11.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7181 Biowin2 (Non-Linear Model) : 0.4467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3376 (weeks-months) Biowin4 (Primary Survey Model) : 3.3928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0728 Biowin6 (MITI Non-Linear Model): 0.0170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6025 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): 4.03E-007 Pa (3.02E-009 mm Hg) Log Koa (Koawin est ): 16.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45 Octanol/air (Koa) model: 6.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.7797 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.916 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.057E+005 Log Koc: 5.782 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 = 2.604 (BCF = 401.4) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 2.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.644E+009 hours (1.935E+008 days) Half-Life from Model Lake : 5.066E+010 hours (2.111E+009 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.000553 7.83 1000 Water 6.11 900 1000 Soil 63 1.8e+003 1000 Sediment 30.9 8.1e+003 0 Persistence Time: 2.61e+003 hr
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