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N-[2-(5-Methyl-1H-benzimidazol-2-yl)ethyl]-1-[5-(2-oxo-1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]-3-piperidinecarboxamide
Cc1ccc2c(c1)nc([nH]2)CCNC(=O)C3CCCN(C3)c4nnc(s4)N5CCCC5=O
InChI=1S/C22H27N7O2S/c1-14-6-7-16-17(12-14)25-18(24-16)8-9-23-20(31)15-4-2-10-28(13-15)21-26-27-22(32-21)29-11-3-5-19(29)30/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,23,31)(H,24,25)
JGFNLFZWFXTZBA-UHFFFAOYSA-N
CSID:20415447, http://www.chemspider.com/Chemical-Structure.20415447.html (accessed 01:20, Jul 8, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 805.56 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-020 (Modified Grain method) Subcooled liquid VP: 2.3E-016 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): 3.57 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 450.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.489E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -19.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8565 Biowin2 (Non-Linear Model) : 0.7102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6862 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1806 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2554 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9290 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): 3.07E-014 Pa (2.3E-016 mm Hg) Log Koa (Koawin est ): 22.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+007 Octanol/air (Koa) model: 4.52E+009 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 = 183.3360 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 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 : 1.182E+004 Log Koc: 4.073 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 = 1.648 (BCF = 44.48) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 1.49E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.359E+017 hours (3.483E+016 days) Half-Life from Model Lake : 9.119E+018 hours (3.8E+017 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 3.75e-005 1.4 1000 Water 6.54 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 0.209 3.89e+004 0 Persistence Time: 6.62e+003 hr
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