Try beta.chemspider
5-(4-Chlorophenyl)-4-hexyl-2-{[4-(2-hydroxyphenyl)-1-piperazinyl]methyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCCCCCn1c(nn(c1=S)CN2CCN(CC2)c3ccccc3O)c4ccc(cc4)Cl
InChI=1S/C25H32ClN5OS/c1-2-3-4-7-14-30-24(20-10-12-21(26)13-11-20)27-31(25(30)33)19-28-15-17-29(18-16-28)22-8-5-6-9-23(22)32/h5-6,8-13,32H,2-4,7,14-19H2,1H3
OCYQMMQMRIWHIE-UHFFFAOYSA-N
CSID:3355595, http://www.chemspider.com/Chemical-Structure.3355595.html (accessed 06:47, May 29, 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) = 7.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.05 (Adapted Stein & Brown method) Melting Pt (deg C): 277.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-016 (Modified Grain method) Subcooled liquid VP: 4.78E-013 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): 0.0003616 log Kow used: 7.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.399E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.48 (KowWin est) Log Kaw used: -12.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3576 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7093 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9193 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2650 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6879 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): 6.37E-011 Pa (4.78E-013 mm Hg) Log Koa (Koawin est ): 20.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71E+004 Octanol/air (Koa) model: 4.46E+007 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 = 374.4353 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.567 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.965E+006 Log Koc: 6.293 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 = 4.156 (BCF = 1.432e+004) log Kow used: 7.48 (estimated) Volatilization from Water: Henry LC: 4.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.172E+011 hours (1.321E+010 days) Half-Life from Model Lake : 3.46E+012 hours (1.442E+011 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.00244 0.686 1000 Water 0.748 4.32e+003 1000 Soil 42.3 8.64e+003 1000 Sediment 56.9 3.89e+004 0 Persistence Time: 1.12e+004 hr
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