Try beta.chemspider
1-(3-Chlorophenyl)-1-oxo-2-propanyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CC(C(=O)c1cccc(c1)Cl)OC(=O)c2cc3c(s2)CCCC3
InChI=1S/C18H17ClO3S/c1-11(17(20)13-6-4-7-14(19)9-13)22-18(21)16-10-12-5-2-3-8-15(12)23-16/h4,6-7,9-11H,2-3,5,8H2,1H3
XFFUCFQKWALSST-UHFFFAOYSA-N
CSID:11741826, http://www.chemspider.com/Chemical-Structure.11741826.html (accessed 09:00, Jul 6, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.20 (Adapted Stein & Brown method) Melting Pt (deg C): 174.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-008 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 0.5153 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.438E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -6.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5801 Biowin2 (Non-Linear Model) : 0.4173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3394 (weeks-months) Biowin4 (Primary Survey Model) : 3.3858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2097 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9669 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): 0.00018 Pa (1.35E-006 mm Hg) Log Koa (Koawin est ): 11.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0167 Octanol/air (Koa) model: 0.0451 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.376 Mackay model : 0.571 Octanol/air (Koa) model: 0.783 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.0103 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.167 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): 0.474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5258 Log Koc: 3.721 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 = 2.145 (BCF = 139.6) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 8.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.332E+005 hours (5550 days) Half-Life from Model Lake : 1.453E+006 hours (6.055E+004 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.0176 0.598 1000 Water 12.6 900 1000 Soil 69.3 1.8e+003 1000 Sediment 18.1 8.1e+003 0 Persistence Time: 1.4e+003 hr
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