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(4-Benzyl-1-piperidinyl)(1-benzyl-1H-1,2,3-triazol-4-yl)methanethione
c1ccc(cc1)CC2CCN(CC2)C(=S)c3cn(nn3)Cc4ccccc4
InChI=1S/C22H24N4S/c27-22(21-17-26(24-23-21)16-20-9-5-2-6-10-20)25-13-11-19(12-14-25)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2
RJJYYYYDPYKTHZ-UHFFFAOYSA-N
CSID:1236220, http://www.chemspider.com/Chemical-Structure.1236220.html (accessed 23:04, Jul 6, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.21 (Adapted Stein & Brown method) Melting Pt (deg C): 215.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-010 (Modified Grain method) Subcooled liquid VP: 1.8E-008 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): 0.2407 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.417E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -8.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0893 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2821 (weeks-months) Biowin4 (Primary Survey Model) : 3.4512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2110 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9149 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): 2.4E-006 Pa (1.8E-008 mm Hg) Log Koa (Koawin est ): 14.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25 Octanol/air (Koa) model: 86.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.7975 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.213 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.157E+006 Log Koc: 6.334 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 = 4.040 (BCF = 1.097e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+007 hours (4.734E+005 days) Half-Life from Model Lake : 1.239E+008 hours (5.164E+006 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.0159 2.43 1000 Water 3.07 900 1000 Soil 41.6 1.8e+003 1000 Sediment 55.3 8.1e+003 0 Persistence Time: 3.13e+003 hr
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