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5-Acetyl-2-methoxybenzyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CC(=O)c1ccc(c(c1)COC(=O)c2cc3c(s2)CCC3)OC
InChI=1S/C18H18O4S/c1-11(19)12-6-7-15(21-2)14(8-12)10-22-18(20)17-9-13-4-3-5-16(13)23-17/h6-9H,3-5,10H2,1-2H3
LSJSIPNPRLDSGK-UHFFFAOYSA-N
CSID:3197331, http://www.chemspider.com/Chemical-Structure.3197331.html (accessed 20:41, Apr 25, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.48 (Adapted Stein & Brown method) Melting Pt (deg C): 178.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-008 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 4.099 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.797E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -8.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9032 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5286 (weeks-months) Biowin4 (Primary Survey Model) : 3.6549 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4211 Biowin6 (MITI Non-Linear Model): 0.1982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0923 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): 0.000188 Pa (1.41E-006 mm Hg) Log Koa (Koawin est ): 12.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.016 Octanol/air (Koa) model: 0.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.366 Mackay model : 0.561 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.7361 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.857 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1253 Log Koc: 3.098 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec Kb Half-Life at pH 8: 3.356 years Kb Half-Life at pH 7: 33.558 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.433 (BCF = 27.09) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 5.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.835E+007 hours (7.645E+005 days) Half-Life from Model Lake : 2.002E+008 hours (8.34E+006 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.000733 1.16 1000 Water 11.2 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.9 8.1e+003 0 Persistence Time: 1.85e+003 hr
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