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1-(Adamantan-1-yl)-2-(2-pyridinylsulfanyl)ethanone
c1ccnc(c1)SCC(=O)C23CC4CC(C2)CC(C4)C3
InChI=1S/C17H21NOS/c19-15(11-20-16-3-1-2-4-18-16)17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2
ZNSZWMVFRGMPMK-UHFFFAOYSA-N
CSID:4339304, http://www.chemspider.com/Chemical-Structure.4339304.html (accessed 07:33, May 11, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.60 (Adapted Stein & Brown method) Melting Pt (deg C): 140.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-006 (Modified Grain method) Subcooled liquid VP: 1.96E-005 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): 7.345 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.848E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -6.617 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2790 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1152 (months ) Biowin4 (Primary Survey Model) : 3.2387 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2469 Biowin6 (MITI Non-Linear Model): 0.0449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2064 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): 0.00261 Pa (1.96E-005 mm Hg) Log Koa (Koawin est ): 10.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 0.00736 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0398 Mackay model : 0.0841 Octanol/air (Koa) model: 0.371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3599 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.56E+004 Log Koc: 4.551 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 = 2.272 (BCF = 187) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 5.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.68E+005 hours (6998 days) Half-Life from Model Lake : 1.832E+006 hours (7.635E+004 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.025 7.06 1000 Water 9.35 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 1.99 1.3e+004 0 Persistence Time: 2.63e+003 hr
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