Try beta.chemspider
2-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethanone
c1ccc(c(c1)c2nnc(o2)SCC(=O)c3ccc4c(c3)CCCC4)Cl
InChI=1S/C20H17ClN2O2S/c21-17-8-4-3-7-16(17)19-22-23-20(25-19)26-12-18(24)15-10-9-13-5-1-2-6-14(13)11-15/h3-4,7-11H,1-2,5-6,12H2
LJKMMALWUYHYQC-UHFFFAOYSA-N
CSID:2266376, http://www.chemspider.com/Chemical-Structure.2266376.html (accessed 11:38, May 1, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.18 (Adapted Stein & Brown method) Melting Pt (deg C): 227.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-011 (Modified Grain method) Subcooled liquid VP: 4.17E-009 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): 0.4035 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07974 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 : 2.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -9.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3887 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1195 (months ) Biowin4 (Primary Survey Model) : 3.1049 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1292 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0144 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): 5.56E-007 Pa (4.17E-009 mm Hg) Log Koa (Koawin est ): 14.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.4 Octanol/air (Koa) model: 104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.5991 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.878E+004 Log Koc: 4.948 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 = 2.883 (BCF = 763.4) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 2.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.469E+008 hours (1.862E+007 days) Half-Life from Model Lake : 4.876E+009 hours (2.032E+008 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.00302 0.87 1000 Water 7.84 1.44e+003 1000 Soil 81.2 2.88e+003 1000 Sediment 10.9 1.3e+004 0 Persistence Time: 2.91e+003 hr
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