2-(Adamantan-1-yl)-N-(6-methyl-2-pyridinyl)acetamide
Cc1cccc(n1)NC(=O)CC23CC4CC(C2)CC(C4)C3
InChI=1S/C18H24N2O/c1-12-3-2-4-16(19-12)20-17(21)11-18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,13-15H,5-11H2,1H3,(H,19,20,21)
BNEMMPSNSCWPRR-UHFFFAOYSA-N
CSID:2415668, http://www.chemspider.com/Chemical-Structure.2415668.html (accessed 06:18, Mar 29, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.51 (Adapted Stein & Brown method) Melting Pt (deg C): 182.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-006 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): 1.864 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.798E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -9.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5385 Biowin2 (Non-Linear Model) : 0.2455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0153 (months ) Biowin4 (Primary Survey Model) : 3.4021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2980 Biowin6 (MITI Non-Linear Model): 0.0611 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6588 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 13.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 17.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4571 E-12 cm3/molecule-sec Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.851 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.547E+004 Log Koc: 4.406 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 = 2.825 (BCF = 667.6) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.595E+007 hours (3.165E+006 days) Half-Life from Model Lake : 8.286E+008 hours (3.452E+007 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.000115 9.7 1000 Water 7.49 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 8.9 1.3e+004 0 Persistence Time: 3.14e+003 hr
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