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2-[3-(Adamantan-2-yl)-1-pyrrolidinyl]-N,N-diethylethanamine
CCN(CC)CCN1CCC(C1)C2C3CC4CC(C3)CC2C4
InChI=1S/C20H36N2/c1-3-21(4-2)7-8-22-6-5-17(14-22)20-18-10-15-9-16(12-18)13-19(20)11-15/h15-20H,3-14H2,1-2H3
OSXRTDGWTFHHGS-UHFFFAOYSA-N
CSID:2281177, http://www.chemspider.com/Chemical-Structure.2281177.html (accessed 12:25, May 22, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.62 (Adapted Stein & Brown method) Melting Pt (deg C): 123.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-006 (Modified Grain method) Subcooled liquid VP: 6.26E-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): 5.883 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-008 atm-m3/mole Group Method: 1.94E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.427E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -5.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1921 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0166 (months ) Biowin4 (Primary Survey Model) : 2.8324 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0675 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0922 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): 0.00835 Pa (6.26E-005 mm Hg) Log Koa (Koawin est ): 10.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000359 Octanol/air (Koa) model: 0.0137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0128 Mackay model : 0.028 Octanol/air (Koa) model: 0.523 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.0810 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.989E+005 Log Koc: 5.601 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 = 3.178 (BCF = 1507) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.94E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.266E+005 hours (2.194E+004 days) Half-Life from Model Lake : 5.745E+006 hours (2.394E+005 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.00582 1.2 1000 Water 6.61 1.44e+003 1000 Soil 71.4 2.88e+003 1000 Sediment 22 1.3e+004 0 Persistence Time: 3.13e+003 hr
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