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5-[5-(Butylsulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]-2,3-dimethyl-1H-indole
CCCCSc1nnc(n1c2ccccc2)c3ccc4c(c3)c(c([nH]4)C)C
InChI=1S/C22H24N4S/c1-4-5-13-27-22-25-24-21(26(22)18-9-7-6-8-10-18)17-11-12-20-19(14-17)15(2)16(3)23-20/h6-12,14,23H,4-5,13H2,1-3H3
WDSRJDTTXNFGPG-UHFFFAOYSA-N
CSID:4394234, http://www.chemspider.com/Chemical-Structure.4394234.html (accessed 22:59, Jul 6, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.16 (Adapted Stein & Brown method) Melting Pt (deg C): 242.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-012 (Modified Grain method) Subcooled liquid VP: 6.67E-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): 0.01114 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.325E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -12.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9142 Biowin2 (Non-Linear Model) : 0.9212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5378 (weeks-months) Biowin4 (Primary Survey Model) : 3.4414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1107 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7720 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): 8.89E-008 Pa (6.67E-010 mm Hg) Log Koa (Koawin est ): 19.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.7 Octanol/air (Koa) model: 3.58E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.4493 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 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 : 4.311E+007 Log Koc: 7.635 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 = 4.335 (BCF = 2.161e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 5.82E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.952E+011 hours (8.133E+009 days) Half-Life from Model Lake : 2.129E+012 hours (8.873E+010 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 4.45e-005 1.19 1000 Water 2.14 900 1000 Soil 42.9 1.8e+003 1000 Sediment 54.9 8.1e+003 0 Persistence Time: 3.83e+003 hr
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