Try beta.chemspider
3-(3-Chlorophenyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazole
Clc1cccc(c1)c2nc(on2)CSc3nncn3C
InChI=1S/C12H10ClN5OS/c1-18-7-14-16-12(18)20-6-10-15-11(17-19-10)8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3
GEKUFLGBIHJMDJ-UHFFFAOYSA-N
CSID:7130100, http://www.chemspider.com/Chemical-Structure.7130100.html (accessed 15:48, Jun 14, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.34 (Adapted Stein & Brown method) Melting Pt (deg C): 182.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-008 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 47.32 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 386.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.071E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -9.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4186 Biowin2 (Non-Linear Model) : 0.0330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3125 (weeks-months) Biowin4 (Primary Survey Model) : 3.2384 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2115 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1302 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): 0.000143 Pa (1.07E-006 mm Hg) Log Koa (Koawin est ): 11.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.021 Octanol/air (Koa) model: 0.186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.432 Mackay model : 0.627 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4488 E-12 cm3/molecule-sec Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.713E+004 Log Koc: 4.827 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 = 1.436 (BCF = 27.27) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.406E+007 hours (2.252E+006 days) Half-Life from Model Lake : 5.897E+008 hours (2.457E+007 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 0.000302 17.8 1000 Water 14 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.194 8.1e+003 0 Persistence Time: 1.73e+003 hr
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