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4-(Adamantan-1-yl)-2,6-dimethylpyridine
Cc1cc(cc(n1)C)C23CC4CC(C2)CC(C4)C3
InChI=1S/C17H23N/c1-11-3-16(4-12(2)18-11)17-8-13-5-14(9-17)7-15(6-13)10-17/h3-4,13-15H,5-10H2,1-2H3
FPELLEONDDDRGL-UHFFFAOYSA-N
CSID:2643640, http://www.chemspider.com/Chemical-Structure.2643640.html (accessed 13:58, May 21, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.72 (Adapted Stein & Brown method) Melting Pt (deg C): 108.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-005 (Modified Grain method) Subcooled liquid VP: 0.000442 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): 0.5165 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-005 atm-m3/mole Group Method: 5.23E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.114E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -3.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4035 Biowin2 (Non-Linear Model) : 0.0675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0898 (months ) Biowin4 (Primary Survey Model) : 3.1902 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2832 Biowin6 (MITI Non-Linear Model): 0.0680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3932 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): 0.0589 Pa (0.000442 mm Hg) Log Koa (Koawin est ): 8.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.09E-005 Octanol/air (Koa) model: 0.000187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00184 Mackay model : 0.00406 Octanol/air (Koa) model: 0.0147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.1360 E-12 cm3/molecule-sec Half-Life = 0.426 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.106 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.243E+004 Log Koc: 4.511 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 = 3.545 (BCF = 3509) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 5.23E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1741 hours (72.53 days) Half-Life from Model Lake : 1.912E+004 hours (796.7 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.133 10.2 1000 Water 5.27 1.44e+003 1000 Soil 48.6 2.88e+003 1000 Sediment 46 1.3e+004 0 Persistence Time: 3.01e+003 hr
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