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4-Benzyl-1-[(4aR)-7-(dicyanomethylene)-3,4,4a,5,6,7-hexahydro-2-naphthalenyl]piperidinium
c1ccc(cc1)CC2CC[NH+](CC2)C3=CC4=CC(=C(C#N)C#N)CC[C@@H]4CC3
InChI=1S/C25H27N3/c26-17-24(18-27)22-7-6-21-8-9-25(16-23(21)15-22)28-12-10-20(11-13-28)14-19-4-2-1-3-5-19/h1-5,15-16,20-21H,6-14H2/p+1/t21-/m1/s1
IVEIQOGVKJXTIR-OAQYLSRUSA-O
CSID:1733149, http://www.chemspider.com/Chemical-Structure.1733149.html (accessed 16:03, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.82 (Adapted Stein & Brown method) Melting Pt (deg C): 226.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-011 (Modified Grain method) Subcooled liquid VP: 4.79E-009 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): 0.1137 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.575 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -8.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1631 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9102 (months ) Biowin4 (Primary Survey Model) : 2.8326 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1482 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6478 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): 6.39E-007 Pa (4.79E-009 mm Hg) Log Koa (Koawin est ): 14.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7 Octanol/air (Koa) model: 155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.8505 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.225342 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.217 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.02E+006 Log Koc: 6.846 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 = 4.133 (BCF = 1.36e+004) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 7.39E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.523E+007 hours (6.346E+005 days) Half-Life from Model Lake : 1.661E+008 hours (6.922E+006 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.00469 0.456 1000 Water 2.26 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 62.5 1.3e+004 0 Persistence Time: 4.24e+003 hr
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