Try beta.chemspider
2-[5-{[2-(Cyclopentylamino)-2-oxoethyl]sulfanyl}-3-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-N-(1-naphthyl)acetamide
c1ccc2c(c1)cccc2NC(=O)Cn3c(nc(n3)c4ccncc4)SCC(=O)NC5CCCC5
InChI=1S/C26H26N6O2S/c33-23(29-22-11-5-7-18-6-1-4-10-21(18)22)16-32-26(30-25(31-32)19-12-14-27-15-13-19)35-17-24(34)28-20-8-2-3-9-20/h1,4-7,10-15,20H,2-3,8-9,16-17H2,(H,28,34)(H,29,33)
PRAFLVIUAUQVDW-UHFFFAOYSA-N
CSID:2444517, http://www.chemspider.com/Chemical-Structure.2444517.html (accessed 20:34, Apr 26, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 781.06 (Adapted Stein & Brown method) Melting Pt (deg C): 343.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-019 (Modified Grain method) Subcooled liquid VP: 1.08E-015 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): 0.4802 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 120.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.347E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -19.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7816 Biowin2 (Non-Linear Model) : 0.4610 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8013 (months ) Biowin4 (Primary Survey Model) : 3.5378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2351 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0970 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): 1.44E-013 Pa (1.08E-015 mm Hg) Log Koa (Koawin est ): 23.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+007 Octanol/air (Koa) model: 7.01E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.2739 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.796 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.993E+007 Log Koc: 7.299 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 = 2.239 (BCF = 173.3) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 5.65E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.286E+018 hours (9.524E+016 days) Half-Life from Model Lake : 2.494E+019 hours (1.039E+018 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 6.71e-006 1.59 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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