Try beta.chemspider
2-(1,3-Benzodioxol-5-yl)-2-oxoethyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CC1CCc2c(cc(s2)C(=O)OCC(=O)c3ccc4c(c3)OCO4)C1
InChI=1S/C19H18O5S/c1-11-2-5-17-13(6-11)8-18(25-17)19(21)22-9-14(20)12-3-4-15-16(7-12)24-10-23-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3
QPMPCHDKRNVMBA-UHFFFAOYSA-N
CSID:11005810, http://www.chemspider.com/Chemical-Structure.11005810.html (accessed 11:09, May 13, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.74 (Adapted Stein & Brown method) Melting Pt (deg C): 190.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-009 (Modified Grain method) Subcooled liquid VP: 4.2E-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): 5.495 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.661E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -9.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6513 Biowin2 (Non-Linear Model) : 0.8183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3061 (weeks-months) Biowin4 (Primary Survey Model) : 3.4662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3242 Biowin6 (MITI Non-Linear Model): 0.0886 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3426 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): 5.6E-005 Pa (4.2E-007 mm Hg) Log Koa (Koawin est ): 12.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0536 Octanol/air (Koa) model: 0.953 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.811 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.6420 E-12 cm3/molecule-sec Half-Life = 0.643 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.713 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 323.5 Log Koc: 2.510 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.160 (BCF = 14.47) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 2.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.441E+007 hours (2.267E+006 days) Half-Life from Model Lake : 5.936E+008 hours (2.473E+007 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.000556 15.4 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.86 8.1e+003 0 Persistence Time: 1.84e+003 hr
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