Try beta.chemspider
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
Cc1ccc(cc1)c2csc(n2)NC(=O)CCN3C(=O)c4ccccc4C3=O
InChI=1S/C21H17N3O3S/c1-13-6-8-14(9-7-13)17-12-28-21(22-17)23-18(25)10-11-24-19(26)15-4-2-3-5-16(15)20(24)27/h2-9,12H,10-11H2,1H3,(H,22,23,25)
YBUULBOUWBQYDR-UHFFFAOYSA-N
CSID:1679302, http://www.chemspider.com/Chemical-Structure.1679302.html (accessed 22:57, Jun 15, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.44 (Adapted Stein & Brown method) Melting Pt (deg C): 304.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-016 (Modified Grain method) Subcooled liquid VP: 2.08E-013 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): 0.6955 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.155E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -17.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8260 Biowin2 (Non-Linear Model) : 0.6723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2051 (months ) Biowin4 (Primary Survey Model) : 3.4199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1115 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9105 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): 2.77E-011 Pa (2.08E-013 mm Hg) Log Koa (Koawin est ): 21.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+005 Octanol/air (Koa) model: 8.55E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.1062 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.459 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5039 Log Koc: 3.702 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 = 2.633 (BCF = 429.6) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.5E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.723E+015 hours (3.218E+014 days) Half-Life from Model Lake : 8.425E+016 hours (3.51E+015 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 6.75e-006 6.92 1000 Water 8.01 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 5.31 1.3e+004 0 Persistence Time: 3.02e+003 hr
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