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1-(4-Fluorophenyl)-1-oxo-2-propanyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CC(C(=O)c1ccc(cc1)F)OC(=O)c2cc3c(s2)CCC3
InChI=1S/C17H15FO3S/c1-10(16(19)11-5-7-13(18)8-6-11)21-17(20)15-9-12-3-2-4-14(12)22-15/h5-10H,2-4H2,1H3
MDPZURNWAAOQJN-UHFFFAOYSA-N
CSID:16866962, http://www.chemspider.com/Chemical-Structure.16866962.html (accessed 02:06, Jul 4, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.16 (Adapted Stein & Brown method) Melting Pt (deg C): 150.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-007 (Modified Grain method) Subcooled liquid VP: 9.21E-006 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): 4.931 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.095E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -6.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0330 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2064 (months ) Biowin4 (Primary Survey Model) : 3.6086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2918 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4447 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): 0.00123 Pa (9.21E-006 mm Hg) Log Koa (Koawin est ): 10.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00244 Octanol/air (Koa) model: 0.00437 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0811 Mackay model : 0.163 Octanol/air (Koa) model: 0.259 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.9097 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.179 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2851 Log Koc: 3.455 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.473E-001 L/mol-sec Kb Half-Life at pH 8: 14.658 days Kb Half-Life at pH 7: 146.582 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.425 (BCF = 26.6) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 9.74E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.073E+005 hours (4469 days) Half-Life from Model Lake : 1.17E+006 hours (4.876E+004 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.0129 0.599 1000 Water 12.5 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 2.58 1.3e+004 0 Persistence Time: 1.85e+003 hr
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