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1-[(4-Isopropenyl-1-cyclohexen-1-yl)methyl]-4-(2-pyridinyl)piperazine
CC(=C)C1CCC(=CC1)CN2CCN(CC2)c3ccccn3
InChI=1S/C19H27N3/c1-16(2)18-8-6-17(7-9-18)15-21-11-13-22(14-12-21)19-5-3-4-10-20-19/h3-6,10,18H,1,7-9,11-15H2,2H3
FMVJSBOBGLCKFK-UHFFFAOYSA-N
CSID:2122294, http://www.chemspider.com/Chemical-Structure.2122294.html (accessed 07:41, May 16, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.70 (Adapted Stein & Brown method) Melting Pt (deg C): 149.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-007 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 4.653 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5353.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.955E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -8.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0408 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8181 (months ) Biowin4 (Primary Survey Model) : 2.8239 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1241 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1291 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): 0.00176 Pa (1.32E-005 mm Hg) Log Koa (Koawin est ): 13.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0017 Octanol/air (Koa) model: 5.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.058 Mackay model : 0.12 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.3140 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.527 Min Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.426E+004 Log Koc: 4.926 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 = 3.307 (BCF = 2028) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 1.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.011E+006 hours (2.504E+005 days) Half-Life from Model Lake : 6.557E+007 hours (2.732E+006 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.000598 0.365 1000 Water 5.52 1.44e+003 1000 Soil 68.6 2.88e+003 1000 Sediment 25.8 1.3e+004 0 Persistence Time: 3.61e+003 hr
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