Try beta.chemspider
4-Allyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cn1cccc1Cc2nnc(n2CC=C)S
InChI=1S/C11H14N4S/c1-3-6-15-10(12-13-11(15)16)8-9-5-4-7-14(9)2/h3-5,7H,1,6,8H2,2H3,(H,13,16)
JKJHALCWZBNECS-UHFFFAOYSA-N
CSID:12869399, http://www.chemspider.com/Chemical-Structure.12869399.html (accessed 09:22, May 13, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.26 (Adapted Stein & Brown method) Melting Pt (deg C): 136.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-006 (Modified Grain method) Subcooled liquid VP: 8.4E-005 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): 77.19 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 137.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.532E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -6.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6907 Biowin2 (Non-Linear Model) : 0.5643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6065 (weeks-months) Biowin4 (Primary Survey Model) : 3.4411 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0524 Biowin6 (MITI Non-Linear Model): 0.0302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1539 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): 0.0112 Pa (8.4E-005 mm Hg) Log Koa (Koawin est ): 9.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000268 Octanol/air (Koa) model: 0.000462 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00958 Mackay model : 0.021 Octanol/air (Koa) model: 0.0357 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.3040 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 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): 0.0153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.347E+004 Log Koc: 4.728 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 = 1.619 (BCF = 41.63) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.33E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.739E+004 hours (2808 days) Half-Life from Model Lake : 7.353E+005 hours (3.064E+004 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.0335 1.07 1000 Water 17.3 900 1000 Soil 82.2 1.8e+003 1000 Sediment 0.404 8.1e+003 0 Persistence Time: 1.19e+003 hr
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