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(1R,5S)-6-[(5S)-5-Hydroxy-6,6-dimethyl-5-phenyl-2-heptyn-1-yl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
O[C@](c1ccccc1)(C(C)(C)C)CC#CC[NH+]3[C@H]2CC(C[C@](C)(C2)C3)(C)C
InChI=1S/C25H37NO/c1-22(2,3)25(27,20-12-8-7-9-13-20)14-10-11-15-26-19-24(6)17-21(26)16-23(4,5)18-24/h7-9,12-13,21,27H,14-19H2,1-6H3/p+1/t21-,24-,25+/m0/s1
FMISKHXPDOXXJM-GVXSCFBNSA-O
CSID:5499917, http://www.chemspider.com/Chemical-Structure.5499917.html (accessed 04:59, Jun 1, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.50 (Adapted Stein & Brown method) Melting Pt (deg C): 180.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-010 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 0.1905 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65074 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 : 1.22E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.434E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -8.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2403 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3056 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4205 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0380 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7007 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): 3.11E-006 Pa (2.33E-008 mm Hg) Log Koa (Koawin est ): 14.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.966 Octanol/air (Koa) model: 108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.7123 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.631 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): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.464E+004 Log Koc: 4.650 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 = 4.181 (BCF = 1.517e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 1.22E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.201E+006 hours (3.834E+005 days) Half-Life from Model Lake : 1.004E+008 hours (4.182E+006 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.00397 3.26 1000 Water 0.967 4.32e+003 1000 Soil 53.3 8.64e+003 1000 Sediment 45.8 3.89e+004 0 Persistence Time: 1.25e+004 hr
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