Try beta.chemspider
2-Methyl-2-propanyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-1-pyrrolidinecarboxylate
Cc1ccc2c(c1)sc(n2)NC(=O)C3CCCN3C(=O)OC(C)(C)C
InChI=1S/C18H23N3O3S/c1-11-7-8-12-14(10-11)25-16(19-12)20-15(22)13-6-5-9-21(13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,20,22)
OOXGPUOQOTWUAC-UHFFFAOYSA-N
CSID:479442, http://www.chemspider.com/Chemical-Structure.479442.html (accessed 20:18, May 2, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.67 (Adapted Stein & Brown method) Melting Pt (deg C): 224.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-011 (Modified Grain method) Subcooled liquid VP: 6.49E-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): 1.205 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.887E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -11.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7359 Biowin2 (Non-Linear Model) : 0.6060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0125 (months ) Biowin4 (Primary Survey Model) : 3.5033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0735 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2834 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): 8.65E-007 Pa (6.49E-009 mm Hg) Log Koa (Koawin est ): 15.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47 Octanol/air (Koa) model: 1.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.0697 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.942E+004 Log Koc: 4.774 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.399E-018 L/mol-sec Kb Half-Life at pH 8: 1.570E+016 years Kb Half-Life at pH 7: 1.570E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.584 (BCF = 383.3) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 7.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.581E+010 hours (6.588E+008 days) Half-Life from Model Lake : 1.725E+011 hours (7.187E+009 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 6.51e-005 5.82 1000 Water 8.13 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 4.56 1.3e+004 0 Persistence Time: 2.99e+003 hr
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