- 1 of 1 defined stereocentres
(9bR)-9b-(3-Methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
Cc1cccc(c1)[C@@]23c4ccccc4C(=O)N2CCS3
InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1
FQVDJZWFSZSGGA-QGZVFWFLSA-N
CSID:392560, http://www.chemspider.com/Chemical-Structure.392560.html (accessed 17:11, Dec 1, 2023)
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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.38 (Adapted Stein & Brown method) Melting Pt (deg C): 181.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 16.3 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.746E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -7.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6945 Biowin2 (Non-Linear Model) : 0.6361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2362 (months ) Biowin4 (Primary Survey Model) : 3.4252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2160 Biowin6 (MITI Non-Linear Model): 0.0710 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4413 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 11.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 0.0248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.665 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7159 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.237E+004 Log Koc: 4.350 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 = 1.991 (BCF = 98) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 7.67E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.28E+006 hours (5.335E+004 days) Half-Life from Model Lake : 1.397E+007 hours (5.82E+005 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.0066 8.09 1000 Water 9.36 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.806 1.3e+004 0 Persistence Time: 2.76e+003 hr
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