3-{2-[4-(2-Methylphenyl)-1-piperazinyl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine
Cc1ccccc1N2CCN(CC2)CCc3nnc4n3CCCC4
InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3
RFWZESUMWJKKRN-UHFFFAOYSA-N
CSID:2298190, http://www.chemspider.com/Chemical-Structure.2298190.html (accessed 12:12, Apr 20, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.91 (Adapted Stein & Brown method) Melting Pt (deg C): 185.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-008 (Modified Grain method) Subcooled liquid VP: 7.8E-007 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): 120.7 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1084.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.819E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -9.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3461 Biowin2 (Non-Linear Model) : 0.0130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7458 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5966 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2753 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1248 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): 0.000104 Pa (7.8E-007 mm Hg) Log Koa (Koawin est ): 12.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0288 Octanol/air (Koa) model: 0.899 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.51 Mackay model : 0.698 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.5840 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.201 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.604 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.197E+005 Log Koc: 5.505 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 = 1.884 (BCF = 76.49) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 1.53E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.904E+007 hours (2.876E+006 days) Half-Life from Model Lake : 7.531E+008 hours (3.138E+007 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 6.83e-005 0.84 1000 Water 5.2 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.384 3.89e+004 0 Persistence Time: 7.31e+003 hr
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