N-[5-(2-Ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide
CCOCCc1nnc(s1)NC(=O)C2CCN(CC2)C(=O)C3CC(=O)N(C3)c4ccc(cc4)C
InChI=1S/C24H31N5O4S/c1-3-33-13-10-20-26-27-24(34-20)25-22(31)17-8-11-28(12-9-17)23(32)18-14-21(30)29(15-18)19-6-4-16(2)5-7-19/h4-7,17-18H,3,8-15H2,1-2H3,(H,25,27,31)
JJNVMRGEIARGNW-UHFFFAOYSA-N
CSID:4997976, http://www.chemspider.com/Chemical-Structure.4997976.html (accessed 03:44, Apr 18, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 743.00 (Adapted Stein & Brown method) Melting Pt (deg C): 326.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-018 (Modified Grain method) Subcooled liquid VP: 1.16E-014 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): 142.2 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 737.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.40E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.067E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -20.656 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9088 Biowin2 (Non-Linear Model) : 0.8712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8050 (months ) Biowin4 (Primary Survey Model) : 3.6166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0900 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6688 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): 1.55E-012 Pa (1.16E-014 mm Hg) Log Koa (Koawin est ): 21.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+006 Octanol/air (Koa) model: 9.46E+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 = 83.8631 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.530 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 : 2.309E+004 Log Koc: 4.363 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 = 0.500 (BCF = 3.162) log Kow used: 0.93 (estimated) Volatilization from Water: Henry LC: 5.4E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.389E+019 hours (9.955E+017 days) Half-Life from Model Lake : 2.606E+020 hours (1.086E+019 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.19e-007 3.06 1000 Water 44 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 0.0929 1.3e+004 0 Persistence Time: 1.27e+003 hr
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