1-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-2-naphthol
c1ccc2c(c1)ccc(c2CN3CCN(CC3)Cc4ccc5c(c4)OCO5)O
InChI=1S/C23H24N2O3/c26-21-7-6-18-3-1-2-4-19(18)20(21)15-25-11-9-24(10-12-25)14-17-5-8-22-23(13-17)28-16-27-22/h1-8,13,26H,9-12,14-16H2
BYYCTGKXNMJGFF-UHFFFAOYSA-N
CSID:917085, http://www.chemspider.com/Chemical-Structure.917085.html (accessed 08:27, Mar 28, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.65 (Adapted Stein & Brown method) Melting Pt (deg C): 223.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-012 (Modified Grain method) Subcooled liquid VP: 7.95E-010 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): 1444 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13310 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.034E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -14.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4211 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8967 (months ) Biowin4 (Primary Survey Model) : 2.7488 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3501 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1220 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): 1.06E-007 Pa (7.95E-010 mm Hg) Log Koa (Koawin est ): 16.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.3 Octanol/air (Koa) model: 1.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 594.9421 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.944 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.809E+004 Log Koc: 4.448 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 = 1.157 (BCF = 14.36) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 1.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.672E+012 hours (3.613E+011 days) Half-Life from Model Lake : 9.46E+013 hours (3.942E+012 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 1.29e-006 0.375 1000 Water 15.8 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 2.29e+003 hr
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