Try beta.chemspider
4-Cyclopropyl-2-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-5-(3-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
S=C2N(\N=C(\c1cccnc1)N2C3CC3)CN4CCN(CC4)Cc5cccc(c5)C
InChI=1S/C23H28N6S/c1-18-4-2-5-19(14-18)16-26-10-12-27(13-11-26)17-28-23(30)29(21-7-8-21)22(25-28)20-6-3-9-24-15-20/h2-6,9,14-15,21H,7-8,10-13,16-17H2,1H3
SNAMBLKISFZHIW-UHFFFAOYSA-N
CSID:7567399, http://www.chemspider.com/Chemical-Structure.7567399.html (accessed 20:09, May 28, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.33 (Adapted Stein & Brown method) Melting Pt (deg C): 250.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-013 (Modified Grain method) Subcooled liquid VP: 2.4E-010 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): 0.275 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 141.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.721E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -13.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2470 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4169 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7831 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3839 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0376 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): 3.2E-008 Pa (2.4E-010 mm Hg) Log Koa (Koawin est ): 18.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 93.8 Octanol/air (Koa) model: 4.73E+005 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 = 344.4061 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.361 Min 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 : 3.219E+005 Log Koc: 5.508 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 = 2.833 (BCF = 681.1) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 4.94E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.431E+012 hours (1.013E+011 days) Half-Life from Model Lake : 2.652E+013 hours (1.105E+012 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 4.84e-006 0.745 1000 Water 3.48 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 6.57 3.89e+004 0 Persistence Time: 8.69e+003 hr
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