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N-[4-(4-Chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
Cc1c(nc(s1)NC(=O)C2CC(=O)N(C2)c3ccc(cc3)OC)c4ccc(cc4)Cl
InChI=1S/C22H20ClN3O3S/c1-13-20(14-3-5-16(23)6-4-14)24-22(30-13)25-21(28)15-11-19(27)26(12-15)17-7-9-18(29-2)10-8-17/h3-10,15H,11-12H2,1-2H3,(H,24,25,28)
WAAHWBBIEMTZNK-UHFFFAOYSA-N
CSID:2256556, http://www.chemspider.com/Chemical-Structure.2256556.html (accessed 00:05, Jul 7, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.89 (Adapted Stein & Brown method) Melting Pt (deg C): 289.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-015 (Modified Grain method) Subcooled liquid VP: 1.53E-012 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): 0.3664 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.841E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -14.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9616 Biowin2 (Non-Linear Model) : 0.9491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7746 (months ) Biowin4 (Primary Survey Model) : 3.4642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0116 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9393 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): 2.04E-010 Pa (1.53E-012 mm Hg) Log Koa (Koawin est ): 19.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+004 Octanol/air (Koa) model: 4.5E+006 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 = 30.3774 E-12 cm3/molecule-sec Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.225 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 : 1.363E+005 Log Koc: 5.135 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 = 2.600 (BCF = 398.2) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 2.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.734E+013 hours (1.972E+012 days) Half-Life from Model Lake : 5.164E+014 hours (2.152E+013 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.000145 8.45 1000 Water 8.08 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 3e+003 hr
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