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2-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)C(=O)N(C2=O)CSC3=NCCS3
InChI=1S/C12H10N2O2S2/c15-10-8-3-1-2-4-9(8)11(16)14(10)7-18-12-13-5-6-17-12/h1-4H,5-7H2
WRGCPGAKRKBRFF-UHFFFAOYSA-N
CSID:670611, http://www.chemspider.com/Chemical-Structure.670611.html (accessed 03:27, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.95 (Adapted Stein & Brown method) Melting Pt (deg C): 212.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-010 (Modified Grain method) Subcooled liquid VP: 2.92E-008 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): 29.93 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.659E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -8.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6150 Biowin2 (Non-Linear Model) : 0.2801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5841 (weeks-months) Biowin4 (Primary Survey Model) : 3.4462 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0058 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2403 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): 3.89E-006 Pa (2.92E-008 mm Hg) Log Koa (Koawin est ): 12.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.771 Octanol/air (Koa) model: 0.281 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4887 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 579.2 Log Koc: 2.763 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.769 (BCF = 58.73) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 3.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.815E+007 hours (1.173E+006 days) Half-Life from Model Lake : 3.071E+008 hours (1.28E+007 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.0106 4.63 1000 Water 12.5 900 1000 Soil 87 1.8e+003 1000 Sediment 0.46 8.1e+003 0 Persistence Time: 1.74e+003 hr
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