Try beta.chemspider
2-[(4-Methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethanone
Cn1c(nnc1SCC(=O)c2ccc3c(c2)CCCC3)c4ccccc4
InChI=1S/C21H21N3OS/c1-24-20(16-8-3-2-4-9-16)22-23-21(24)26-14-19(25)18-12-11-15-7-5-6-10-17(15)13-18/h2-4,8-9,11-13H,5-7,10,14H2,1H3
ZCXXMZDPCLCOBH-UHFFFAOYSA-N
CSID:516663, http://www.chemspider.com/Chemical-Structure.516663.html (accessed 05:33, Jul 9, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.59 (Adapted Stein & Brown method) Melting Pt (deg C): 217.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-010 (Modified Grain method) Subcooled liquid VP: 1.57E-008 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): 0.3056 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.191E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -8.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7094 Biowin2 (Non-Linear Model) : 0.3086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3955 (weeks-months) Biowin4 (Primary Survey Model) : 3.3060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0631 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5690 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): 2.09E-006 Pa (1.57E-008 mm Hg) Log Koa (Koawin est ): 13.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43 Octanol/air (Koa) model: 13.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.2335 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.203750 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.353 Hrs Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.361E+005 Log Koc: 5.922 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 = 3.110 (BCF = 1287) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 3.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.833E+007 hours (1.18E+006 days) Half-Life from Model Lake : 3.091E+008 hours (1.288E+007 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.0117 0.874 1000 Water 9.86 900 1000 Soil 69.9 1.8e+003 1000 Sediment 20.2 8.1e+003 0 Persistence Time: 1.79e+003 hr
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