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2-(Adamantan-1-yl)-N-[4-(2-thienylcarbonyl)phenyl]acetamide
c1cc(sc1)C(=O)c2ccc(cc2)NC(=O)CC34CC5CC(C3)CC(C5)C4
InChI=1S/C23H25NO2S/c25-21(14-23-11-15-8-16(12-23)10-17(9-15)13-23)24-19-5-3-18(4-6-19)22(26)20-2-1-7-27-20/h1-7,15-17H,8-14H2,(H,24,25)
WLTPZYVPGVWNPG-UHFFFAOYSA-N
CSID:4100754, http://www.chemspider.com/Chemical-Structure.4100754.html (accessed 18:09, May 16, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.62 (Adapted Stein & Brown method) Melting Pt (deg C): 232.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-011 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 0.06347 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.599E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -10.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5999 Biowin2 (Non-Linear Model) : 0.1341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0717 (months ) Biowin4 (Primary Survey Model) : 3.3300 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1577 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7017 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): 2.83E-007 Pa (2.12E-009 mm Hg) Log Koa (Koawin est ): 15.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.6 Octanol/air (Koa) model: 1.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1764 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.552E+004 Log Koc: 4.744 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 = 2.797 (BCF = 626.1) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 1.76E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.481E+008 hours (2.7E+007 days) Half-Life from Model Lake : 7.07E+009 hours (2.946E+008 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.00326 6.39 1000 Water 3.58 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 39 1.3e+004 0 Persistence Time: 4.47e+003 hr
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