Try beta.chemspider
4-(4-Ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCOc1ccc(cc1)n2c(n[nH]c2=S)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C19H21N3O4S/c1-5-26-14-8-6-13(7-9-14)22-18(20-21-19(22)27)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,21,27)
SFZQBCHHAKAFNU-UHFFFAOYSA-N
CSID:1639920, http://www.chemspider.com/Chemical-Structure.1639920.html (accessed 05:51, Jun 15, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.25 (Adapted Stein & Brown method) Melting Pt (deg C): 248.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-012 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 0.2218 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.459E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -10.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3009 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0563 (months ) Biowin4 (Primary Survey Model) : 3.8026 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5674 Biowin6 (MITI Non-Linear Model): 0.2218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1154 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): 3.84E-008 Pa (2.88E-010 mm Hg) Log Koa (Koawin est ): 15.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.1 Octanol/air (Koa) model: 251 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 = 271.6622 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.348 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 : 2.054E+004 Log Koc: 4.313 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 = 3.103 (BCF = 1267) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 2.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.541E+008 hours (2.309E+007 days) Half-Life from Model Lake : 6.044E+009 hours (2.518E+008 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.0136 0.945 1000 Water 8.32 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 22.3 1.3e+004 0 Persistence Time: 2.45e+003 hr
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