Try beta.chemspider
2-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}-5-(1-hydroxyethyl)-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Clc4cccc(N3CCN(CCCN1/N=C(\N(C1=O)CCOc2ccccc2)C(O)C)CC3)c4
InChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3
VKGQYGXMUUBRBD-UHFFFAOYSA-N
CSID:9929840, http://www.chemspider.com/Chemical-Structure.9929840.html (accessed 04:36, Apr 26, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.04 (Adapted Stein & Brown method) Melting Pt (deg C): 267.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.32E-017 (Modified Grain method) Subcooled liquid VP: 4.25E-014 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): 0.9806 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.843 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 : 5.60E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.078E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -19.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3420 Biowin2 (Non-Linear Model) : 0.0055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5328 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6167 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1912 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6413 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): 5.67E-012 Pa (4.25E-014 mm Hg) Log Koa (Koawin est ): 23.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29E+005 Octanol/air (Koa) model: 3.09E+010 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 = 281.2126 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.385 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 : 3.513E+004 Log Koc: 4.546 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 = 1.313 (BCF = 20.54) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 5.6E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.305E+018 hours (9.604E+016 days) Half-Life from Model Lake : 2.514E+019 hours (1.048E+018 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 3.94e-008 0.913 1000 Water 4.91 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.477 3.89e+004 0 Persistence Time: 7.52e+003 hr
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