Try beta.chemspider
2-{[4-Phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-piperidinyl)ethanone
c1ccc(cc1)CCc2nnc(n2c3ccccc3)SCC(=O)N4CCCCC4
InChI=1S/C23H26N4OS/c28-22(26-16-8-3-9-17-26)18-29-23-25-24-21(15-14-19-10-4-1-5-11-19)27(23)20-12-6-2-7-13-20/h1-2,4-7,10-13H,3,8-9,14-18H2
OMXXCXQUZPKSLS-UHFFFAOYSA-N
CSID:2197732, http://www.chemspider.com/Chemical-Structure.2197732.html (accessed 11:33, Jun 10, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.29 (Adapted Stein & Brown method) Melting Pt (deg C): 242.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-012 (Modified Grain method) Subcooled liquid VP: 6.24E-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): 0.1704 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.602E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -15.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1297 Biowin2 (Non-Linear Model) : 0.9908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1409 (months ) Biowin4 (Primary Survey Model) : 3.3393 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2519 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0674 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): 8.32E-008 Pa (6.24E-010 mm Hg) Log Koa (Koawin est ): 20.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.1 Octanol/air (Koa) model: 3.52E+007 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 = 44.7534 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.868 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 : 1.487E+007 Log Koc: 7.172 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 = 3.099 (BCF = 1257) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.141E+013 hours (3.392E+012 days) Half-Life from Model Lake : 8.882E+014 hours (3.701E+013 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 1.34e-007 5.74 1000 Water 6.42 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 16.8 1.3e+004 0 Persistence Time: 3.42e+003 hr
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