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Ethyl 2-(5,6-dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-4,5-dimethyl-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1N2C(=O)C3CC(=C(CC3C2=O)C)C)C)C
InChI=1S/C19H23NO4S/c1-6-24-19(23)15-11(4)12(5)25-18(15)20-16(21)13-7-9(2)10(3)8-14(13)17(20)22/h13-14H,6-8H2,1-5H3
IKNZKDSAYXMKKQ-UHFFFAOYSA-N
CSID:2153318, http://www.chemspider.com/Chemical-Structure.2153318.html (accessed 19:20, Apr 29, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.32 (Adapted Stein & Brown method) Melting Pt (deg C): 233.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method) Subcooled liquid VP: 2.04E-009 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): 7.802 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.071E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -7.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8590 Biowin2 (Non-Linear Model) : 0.9573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3909 (weeks-months) Biowin4 (Primary Survey Model) : 3.4181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1784 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1095 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): 2.72E-007 Pa (2.04E-009 mm Hg) Log Koa (Koawin est ): 10.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11 Octanol/air (Koa) model: 0.00562 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.31 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.2065 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.671 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1496 Log Koc: 3.175 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.852 (BCF = 71.12) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 2.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.106E+005 hours (2.128E+004 days) Half-Life from Model Lake : 5.57E+006 hours (2.321E+005 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 0.00888 0.196 1000 Water 18.5 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.857 8.1e+003 0 Persistence Time: 1.05e+003 hr
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