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N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-{[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CCn1c(nnc1SCC(=O)Nc2ccc3c(c2)n(c(=O)n3C)C)C(C)Oc4ccccc4
InChI=1S/C23H26N6O3S/c1-5-29-21(15(2)32-17-9-7-6-8-10-17)25-26-22(29)33-14-20(30)24-16-11-12-18-19(13-16)28(4)23(31)27(18)3/h6-13,15H,5,14H2,1-4H3,(H,24,30)
SUXGBRVIOLFCGX-UHFFFAOYSA-N
CSID:4996192, http://www.chemspider.com/Chemical-Structure.4996192.html (accessed 21:54, Jun 3, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.68 (Adapted Stein & Brown method) Melting Pt (deg C): 289.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-015 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 23.65 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 130.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.075E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -19.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9956 Biowin2 (Non-Linear Model) : 0.9578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0778 (months ) Biowin4 (Primary Survey Model) : 3.4620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2036 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2665 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): 1.83E-010 Pa (1.37E-012 mm Hg) Log Koa (Koawin est ): 21.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+004 Octanol/air (Koa) model: 9.2E+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 = 159.7617 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.803 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 7.156E+005 Log Koc: 5.855 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 = 0.828 (BCF = 6.727) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 6.23E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.03E+018 hours (8.458E+016 days) Half-Life from Model Lake : 2.214E+019 hours (9.227E+017 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 6.22e-009 1.52 1000 Water 23.6 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.88e+003 hr
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