Try beta.chemspider
({5-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetonitrile
Cn1c(nnc1SCC#N)CCc2[nH]c3ccccc3n2
InChI=1S/C14H14N6S/c1-20-13(18-19-14(20)21-9-8-15)7-6-12-16-10-4-2-3-5-11(10)17-12/h2-5H,6-7,9H2,1H3,(H,16,17)
FEHWORQCIIAXDF-UHFFFAOYSA-N
CSID:2420087, http://www.chemspider.com/Chemical-Structure.2420087.html (accessed 07:33, Jun 3, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.21 (Adapted Stein & Brown method) Melting Pt (deg C): 239.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-012 (Modified Grain method) Subcooled liquid VP: 9.5E-010 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): 150.9 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 579.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.194E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -12.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0218 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3077 (weeks-months) Biowin4 (Primary Survey Model) : 3.2150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1325 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1572 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): 1.27E-007 Pa (9.5E-010 mm Hg) Log Koa (Koawin est ): 14.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.7 Octanol/air (Koa) model: 165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.3724 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.375 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.51E+004 Log Koc: 4.400 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 = 0.792 (BCF = 6.196) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 3.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.19E+011 hours (1.329E+010 days) Half-Life from Model Lake : 3.48E+012 hours (1.45E+011 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 4.63e-005 2.75 1000 Water 24.1 900 1000 Soil 75.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.39e+003 hr
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