4-(4-Methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1ccc(cc1)n2c(nnc2S)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C18H19N3O3S/c1-11-5-7-13(8-6-11)21-17(19-20-18(21)25)12-9-14(22-2)16(24-4)15(10-12)23-3/h5-10H,1-4H3,(H,20,25)
BDLQMACZZDLBTB-UHFFFAOYSA-N
CSID:1165128, http://www.chemspider.com/Chemical-Structure.1165128.html (accessed 10:53, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.60 (Adapted Stein & Brown method) Melting Pt (deg C): 237.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.96E-012 (Modified Grain method) Subcooled liquid VP: 1.18E-009 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): 0.3553 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.889E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -8.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2379 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1059 (months ) Biowin4 (Primary Survey Model) : 3.7003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4531 Biowin6 (MITI Non-Linear Model): 0.1356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3808 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): 1.57E-007 Pa (1.18E-009 mm Hg) Log Koa (Koawin est ): 13.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.1 Octanol/air (Koa) model: 16.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.6248 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.992 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5763 Log Koc: 3.761 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 = 3.084 (BCF = 1213) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 2.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.791E+007 hours (1.579E+006 days) Half-Life from Model Lake : 4.135E+008 hours (1.723E+007 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.0179 0.966 1000 Water 9.04 1.44e+003 1000 Soil 68.3 2.88e+003 1000 Sediment 22.6 1.3e+004 0 Persistence Time: 2.25e+003 hr
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