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1-(4-Cyclopentyl-4-hydroxy-4-phenyl-2-butyn-1-yl)azepanium
c1ccc(cc1)C(C#CC[NH+]2CCCCCC2)(C3CCCC3)O
InChI=1S/C21H29NO/c23-21(20-13-6-7-14-20,19-11-4-3-5-12-19)15-10-18-22-16-8-1-2-9-17-22/h3-5,11-12,20,23H,1-2,6-9,13-14,16-18H2/p+1
UGXGHBWOZDIBTC-UHFFFAOYSA-O
CSID:2750241, http://www.chemspider.com/Chemical-Structure.2750241.html (accessed 16:07, May 11, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.90 (Adapted Stein & Brown method) Melting Pt (deg C): 172.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-009 (Modified Grain method) Subcooled liquid VP: 5.13E-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): 5.214 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Propargyl Amines Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -8.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3382 Biowin2 (Non-Linear Model) : 0.0276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0659 (months ) Biowin4 (Primary Survey Model) : 2.9618 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0685 Biowin6 (MITI Non-Linear Model): 0.0256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9667 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): 6.84E-006 Pa (5.13E-008 mm Hg) Log Koa (Koawin est ): 13.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.439 Octanol/air (Koa) model: 17.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.8976 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.418E+004 Log Koc: 4.734 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 = 3.189 (BCF = 1543) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 3.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.636E+007 hours (1.098E+006 days) Half-Life from Model Lake : 2.876E+008 hours (1.198E+007 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.00294 1.78 1000 Water 6.17 1.44e+003 1000 Soil 72.8 2.88e+003 1000 Sediment 21 1.3e+004 0 Persistence Time: 3.4e+003 hr
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