Try beta.chemspider
5-(4-Chlorobenzyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
c1cc(ccc1Cc2[nH][nH]c(=S)n2)Cl
InChI=1S/C9H8ClN3S/c10-7-3-1-6(2-4-7)5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14)
MOLLSIZVSZCIOU-UHFFFAOYSA-N
CSID:1267090, http://www.chemspider.com/Chemical-Structure.1267090.html (accessed 07:33, Apr 25, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.91 (Adapted Stein & Brown method) Melting Pt (deg C): 198.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-009 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 30.97 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.388E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -5.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5123 Biowin2 (Non-Linear Model) : 0.1632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4190 (weeks-months) Biowin4 (Primary Survey Model) : 3.2882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3489 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0697 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): 2.21E-005 Pa (1.66E-007 mm Hg) Log Koa (Koawin est ): 9.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 0.00083 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.916 Octanol/air (Koa) model: 0.0623 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.8199 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.996 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 958 Log Koc: 2.981 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 = 2.019 (BCF = 104.4) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 2.45E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.59E+004 hours (1496 days) Half-Life from Model Lake : 3.918E+005 hours (1.632E+004 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.0743 1.99 1000 Water 17.1 900 1000 Soil 81.5 1.8e+003 1000 Sediment 1.33 8.1e+003 0 Persistence Time: 1.13e+003 hr
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