Try beta.chemspider
4-(2,5-Dimethoxyphenyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
COc1ccc(c(c1)n2c(nnc2S)c3ccncc3)OC
InChI=1S/C15H14N4O2S/c1-20-11-3-4-13(21-2)12(9-11)19-14(17-18-15(19)22)10-5-7-16-8-6-10/h3-9H,1-2H3,(H,18,22)
YPRSDTWIAFEHDO-UHFFFAOYSA-N
CSID:624079, http://www.chemspider.com/Chemical-Structure.624079.html (accessed 15:40, Jun 16, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.78 (Adapted Stein & Brown method) Melting Pt (deg C): 223.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-011 (Modified Grain method) Subcooled liquid VP: 6.83E-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): 5.432 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.876E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -10.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9173 Biowin2 (Non-Linear Model) : 0.9836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1198 (months ) Biowin4 (Primary Survey Model) : 3.7351 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3189 Biowin6 (MITI Non-Linear Model): 0.0692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4382 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): 9.11E-007 Pa (6.83E-009 mm Hg) Log Koa (Koawin est ): 14.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29 Octanol/air (Koa) model: 69.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.6592 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.098 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1114 Log Koc: 3.047 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 = 2.248 (BCF = 177.1) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 5.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.771E+009 hours (7.381E+007 days) Half-Life from Model Lake : 1.932E+010 hours (8.052E+008 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.000522 0.97 1000 Water 8.8 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.74 1.3e+004 0 Persistence Time: 2.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight