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N-Cyclohexyl-N-[3-(1-hydroxycyclohexyl)-2-propyn-1-yl]cyclohexanaminium
C1CCC(CC1)[NH+](CC#CC2(CCCCC2)O)C3CCCCC3
InChI=1S/C21H35NO/c23-21(15-8-3-9-16-21)17-10-18-22(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h19-20,23H,1-9,11-16,18H2/p+1
GLLIUEYLPDSEAO-UHFFFAOYSA-O
CSID:1503022, http://www.chemspider.com/Chemical-Structure.1503022.html (accessed 13:58, Jun 14, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.36 (Adapted Stein & Brown method) Melting Pt (deg C): 160.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-009 (Modified Grain method) Subcooled liquid VP: 9.82E-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): 0.6058 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.793E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -7.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2072 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0306 (months ) Biowin4 (Primary Survey Model) : 2.9482 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1205 Biowin6 (MITI Non-Linear Model): 0.0335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2683 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): 1.31E-005 Pa (9.82E-008 mm Hg) Log Koa (Koawin est ): 13.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.229 Octanol/air (Koa) model: 6.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.5183 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.699 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): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2126 Log Koc: 3.328 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 = 3.999 (BCF = 9982) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 1.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.917E+005 hours (3.715E+004 days) Half-Life from Model Lake : 9.728E+006 hours (4.053E+005 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 0.0107 1.4 1000 Water 2.53 1.44e+003 1000 Soil 40.5 2.88e+003 1000 Sediment 57 1.3e+004 0 Persistence Time: 4.33e+003 hr
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