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1-(3-Methylbenzyl)-4-(1-naphthylmethyl)piperazine
Cc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3cccc4
InChI=1S/C23H26N2/c1-19-6-4-7-20(16-19)17-24-12-14-25(15-13-24)18-22-10-5-9-21-8-2-3-11-23(21)22/h2-11,16H,12-15,17-18H2,1H3
GVVKSSKZVJHJNU-UHFFFAOYSA-N
CSID:1131858, http://www.chemspider.com/Chemical-Structure.1131858.html (accessed 07:26, Apr 25, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.42 (Adapted Stein & Brown method) Melting Pt (deg C): 191.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-009 (Modified Grain method) Subcooled liquid VP: 3.03E-007 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): 7.084 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8378 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.327E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -9.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2344 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8844 (months ) Biowin4 (Primary Survey Model) : 2.7264 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3413 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2299 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): 4.04E-005 Pa (3.03E-007 mm Hg) Log Koa (Koawin est ): 14.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0743 Octanol/air (Koa) model: 46.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.728 Mackay model : 0.856 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.5658 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.784 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.544E+006 Log Koc: 6.406 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 = 2.967 (BCF = 926.8) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 7.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.431E+008 hours (5.961E+006 days) Half-Life from Model Lake : 1.561E+009 hours (6.503E+007 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.000146 0.993 1000 Water 7.02 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 12.6 1.3e+004 0 Persistence Time: 3.25e+003 hr
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