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4-(4-Fluorobenzoyl)phenyl 5-methyl-4-propyl-2-thiophenecarboxylate
Fc1ccc(cc1)C(=O)c3ccc(OC(=O)c2sc(c(c2)CCC)C)cc3
InChI=1S/C22H19FO3S/c1-3-4-17-13-20(27-14(17)2)22(25)26-19-11-7-16(8-12-19)21(24)15-5-9-18(23)10-6-15/h5-13H,3-4H2,1-2H3
MZAPUEUFZPSDSW-UHFFFAOYSA-N
CSID:6237879, http://www.chemspider.com/Chemical-Structure.6237879.html (accessed 12:25, Jun 10, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.30 (Adapted Stein & Brown method) Melting Pt (deg C): 201.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-009 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.01649 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.517E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -6.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0458 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9151 (months ) Biowin4 (Primary Survey Model) : 3.3791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1627 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7900 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 12.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 1.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.8964 E-12 cm3/molecule-sec Half-Life = 0.566 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.227E+004 Log Koc: 4.965 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.534E+000 L/mol-sec Kb Half-Life at pH 8: 5.231 days Kb Half-Life at pH 7: 52.310 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.308 (BCF = 2033) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 6.3E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.817E+005 hours (7573 days) Half-Life from Model Lake : 1.983E+006 hours (8.262E+004 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.0562 13.6 1000 Water 2.02 1.44e+003 1000 Soil 41 2.88e+003 1000 Sediment 56.9 1.3e+004 0 Persistence Time: 4.88e+003 hr
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