Try beta.chemspider
4-Allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
C=CCn1c(nnc1S)c2ccccc2O
InChI=1S/C11H11N3OS/c1-2-7-14-10(12-13-11(14)16)8-5-3-4-6-9(8)15/h2-6,15H,1,7H2,(H,13,16)
KZAQFAGWXZOUIA-UHFFFAOYSA-N
CSID:11678303, http://www.chemspider.com/Chemical-Structure.11678303.html (accessed 03:12, May 6, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.28 (Adapted Stein & Brown method) Melting Pt (deg C): 162.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-007 (Modified Grain method) Subcooled liquid VP: 2.63E-006 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): 658.4 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1780.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.709E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -8.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7523 Biowin2 (Non-Linear Model) : 0.6467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7400 (weeks-months) Biowin4 (Primary Survey Model) : 3.5508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1832 Biowin6 (MITI Non-Linear Model): 0.0615 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3405 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): 0.000351 Pa (2.63E-006 mm Hg) Log Koa (Koawin est ): 11.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00856 Octanol/air (Koa) model: 0.0736 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.236 Mackay model : 0.406 Octanol/air (Koa) model: 0.855 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2829 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.458E+004 Log Koc: 4.737 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 = 1.308 (BCF = 20.32) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 3.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.694E+007 hours (1.122E+006 days) Half-Life from Model Lake : 2.938E+008 hours (1.224E+007 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 0.000372 4.11 1000 Water 15.1 900 1000 Soil 84.8 1.8e+003 1000 Sediment 0.152 8.1e+003 0 Persistence Time: 1.68e+003 hr
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