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N-[2-(Adamantan-1-yl)ethyl]-1-naphthalenesulfonamide
c1ccc2c(c1)cccc2S(=O)(=O)NCCC34CC5CC(C3)CC(C5)C4
InChI=1S/C22H27NO2S/c24-26(25,21-7-3-5-19-4-1-2-6-20(19)21)23-9-8-22-13-16-10-17(14-22)12-18(11-16)15-22/h1-7,16-18,23H,8-15H2
DUZVSWFTURKYSX-UHFFFAOYSA-N
CSID:505468, http://www.chemspider.com/Chemical-Structure.505468.html (accessed 04:33, Jun 13, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.04 (Adapted Stein & Brown method) Melting Pt (deg C): 211.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-010 (Modified Grain method) Subcooled liquid VP: 3.08E-008 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): 0.03142 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036254 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.937E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -5.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3877 Biowin2 (Non-Linear Model) : 0.0187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1704 (months ) Biowin4 (Primary Survey Model) : 3.1612 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0075 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7159 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): 4.11E-006 Pa (3.08E-008 mm Hg) Log Koa (Koawin est ): 11.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.731 Octanol/air (Koa) model: 0.0394 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.759 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.0236 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.827E+006 Log Koc: 6.262 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 = 3.967 (BCF = 9273) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 1.75E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6433 hours (268.1 days) Half-Life from Model Lake : 7.034E+004 hours (2931 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.0586 7.13 1000 Water 2.68 1.44e+003 1000 Soil 39.8 2.88e+003 1000 Sediment 57.4 1.3e+004 0 Persistence Time: 4.16e+003 hr
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