4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1n[nH]c(=S)n1c2ccc3c(c2)OCCO3
InChI=1S/C11H11N3O2S/c1-7-12-13-11(17)14(7)8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6H,4-5H2,1H3,(H,13,17)
JVRQEBIQFZUKNB-UHFFFAOYSA-N
CSID:2019058, http://www.chemspider.com/Chemical-Structure.2019058.html (accessed 03:37, Apr 19, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.15 (Adapted Stein & Brown method) Melting Pt (deg C): 190.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-009 (Modified Grain method) Subcooled liquid VP: 4.11E-007 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): 1558 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6831.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.583E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -6.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1443 Biowin2 (Non-Linear Model) : 0.0090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5767 (weeks-months) Biowin4 (Primary Survey Model) : 3.6740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1585 Biowin6 (MITI Non-Linear Model): 0.0316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7865 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): 5.48E-005 Pa (4.11E-007 mm Hg) Log Koa (Koawin est ): 8.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0547 Octanol/air (Koa) model: 3.09E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.664 Mackay model : 0.814 Octanol/air (Koa) model: 0.00247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 359.8606 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.400 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.369 (BCF = 2.338) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 4.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.938E+005 hours (8075 days) Half-Life from Model Lake : 2.114E+006 hours (8.81E+004 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0358 0.629 1000 Water 41.1 900 1000 Soil 58.8 1.8e+003 1000 Sediment 0.0983 8.1e+003 0 Persistence Time: 739 hr
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