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- 1 of 5 defined stereocentres
(2R)-3-[2-(Adamantan-1-yl)ethoxy]-2-hydroxy-N-(2-methyl-2-propanyl)-1-propanaminium
O[C@H](C[NH2+]C(C)(C)C)COCCC13CC2CC(CC(C1)C2)C3
InChI=1S/C19H35NO2/c1-18(2,3)20-12-17(21)13-22-5-4-19-9-14-6-15(10-19)8-16(7-14)11-19/h14-17,20-21H,4-13H2,1-3H3/p+1/t14?,15?,16?,17-,19?/m1/s1
DGFCJMQKMNSQRZ-YMVOSSCXSA-O
CSID:5754518, http://www.chemspider.com/Chemical-Structure.5754518.html (accessed 03:19, May 18, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.17 (Adapted Stein & Brown method) Melting Pt (deg C): 135.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-008 (Modified Grain method) Subcooled liquid VP: 9.81E-007 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): 49.7 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 243.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.301E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -8.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1975 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2667 (weeks-months) Biowin4 (Primary Survey Model) : 3.2573 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4264 Biowin6 (MITI Non-Linear Model): 0.0918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6819 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): 0.000131 Pa (9.81E-007 mm Hg) Log Koa (Koawin est ): 12.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0229 Octanol/air (Koa) model: 0.879 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.453 Mackay model : 0.647 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.9435 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.053 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1222 Log Koc: 3.087 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 = 2.316 (BCF = 207.1) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 5.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.813E+007 hours (7.556E+005 days) Half-Life from Model Lake : 1.978E+008 hours (8.243E+006 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.000798 2.11 1000 Water 11.1 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.17 8.1e+003 0 Persistence Time: 1.87e+003 hr
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