N-(2,5-Dimethoxyphenyl)-3-[4-(1-naphthylmethyl)-1-piperazinyl]propanamide
COc1ccc(c(c1)NC(=O)CCN2CCN(CC2)Cc3cccc4c3cccc4)OC
InChI=1S/C26H31N3O3/c1-31-22-10-11-25(32-2)24(18-22)27-26(30)12-13-28-14-16-29(17-15-28)19-21-8-5-7-20-6-3-4-9-23(20)21/h3-11,18H,12-17,19H2,1-2H3,(H,27,30)
IZSJMGMPTFSAGQ-UHFFFAOYSA-N
CSID:914627, http://www.chemspider.com/Chemical-Structure.914627.html (accessed 01:50, Mar 29, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.57 (Adapted Stein & Brown method) Melting Pt (deg C): 265.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-014 (Modified Grain method) Subcooled liquid VP: 3.26E-011 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): 6.776 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.289E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -17.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6046 Biowin2 (Non-Linear Model) : 0.3999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5610 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0059 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0252 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0743 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): 4.35E-009 Pa (3.26E-011 mm Hg) Log Koa (Koawin est ): 20.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 690 Octanol/air (Koa) model: 1.34E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 391.9434 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.649 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.131E+005 Log Koc: 5.329 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 = 1.505 (BCF = 32) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 3.25E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.751E+016 hours (1.563E+015 days) Half-Life from Model Lake : 4.092E+017 hours (1.705E+016 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 3.68e-009 0.655 1000 Water 7.9 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.157 3.89e+004 0 Persistence Time: 6.04e+003 hr
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