Try beta.chemspider
5-[(4-Methyl-1-piperazinyl)methyl]-4-(2-naphthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CN1CCN(CC1)Cc2n[nH]c(=S)n2c3ccc4ccccc4c3
InChI=1S/C18H21N5S/c1-21-8-10-22(11-9-21)13-17-19-20-18(24)23(17)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12H,8-11,13H2,1H3,(H,20,24)
ZOVOTBIGSJDDOY-UHFFFAOYSA-N
CSID:691688, http://www.chemspider.com/Chemical-Structure.691688.html (accessed 05:40, May 9, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.06 (Adapted Stein & Brown method) Melting Pt (deg C): 242.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-012 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 5.973 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.494 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 : 2.96E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.243E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -11.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3856 Biowin2 (Non-Linear Model) : 0.0275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8852 (months ) Biowin4 (Primary Survey Model) : 2.9874 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1545 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0831 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): 8.95E-008 Pa (6.71E-010 mm Hg) Log Koa (Koawin est ): 15.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.5 Octanol/air (Koa) model: 826 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 449.6849 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.126 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.529E+004 Log Koc: 4.877 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 = 2.076 (BCF = 119.3) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 2.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.644E+010 hours (1.518E+009 days) Half-Life from Model Lake : 3.976E+011 hours (1.657E+010 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.000298 0.571 1000 Water 9.11 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.03 1.3e+004 0 Persistence Time: 2.81e+003 hr
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