Try beta.chemspider
4-Ethyl-5-[1-(2-methylphenoxy)ethyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCn1c(nnc1S)C(C)Oc2ccccc2C
InChI=1S/C13H17N3OS/c1-4-16-12(14-15-13(16)18)10(3)17-11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,15,18)
NKZWUXYAROERMI-UHFFFAOYSA-N
CSID:2923829, http://www.chemspider.com/Chemical-Structure.2923829.html (accessed 16:51, May 21, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.96 (Adapted Stein & Brown method) Melting Pt (deg C): 189.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-009 (Modified Grain method) Subcooled liquid VP: 4.93E-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): 5.115 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.361E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -6.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0189 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4300 (weeks-months) Biowin4 (Primary Survey Model) : 3.6818 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3244 Biowin6 (MITI Non-Linear Model): 0.1529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6063 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): 6.57E-005 Pa (4.93E-007 mm Hg) Log Koa (Koawin est ): 10.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0456 Octanol/air (Koa) model: 0.0126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.622 Mackay model : 0.785 Octanol/air (Koa) model: 0.502 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.0735 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1662 Log Koc: 3.221 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 = 2.537 (BCF = 344.6) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 7.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.257E+005 hours (5237 days) Half-Life from Model Lake : 1.371E+006 hours (5.713E+004 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.0426 1.43 1000 Water 14.8 900 1000 Soil 79.6 1.8e+003 1000 Sediment 5.57 8.1e+003 0 Persistence Time: 1.27e+003 hr
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