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3,4,5-Trimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methyl-1-piperazinyl)ethyl]benzamide
CN1CCN(CC1)C(CNC(=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)OC
InChI=1S/C24H33N3O5/c1-26-10-12-27(13-11-26)20(17-6-8-19(29-2)9-7-17)16-25-24(28)18-14-21(30-3)23(32-5)22(15-18)31-4/h6-9,14-15,20H,10-13,16H2,1-5H3,(H,25,28)
JNNUVMMHRVBGOG-UHFFFAOYSA-N
CSID:18439335, http://www.chemspider.com/Chemical-Structure.18439335.html (accessed 09:16, May 4, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.99 (Adapted Stein & Brown method) Melting Pt (deg C): 251.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-013 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 56.45 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 510.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.278E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -19.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8637 Biowin2 (Non-Linear Model) : 0.9811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4227 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1457 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3004 Biowin6 (MITI Non-Linear Model): 0.0347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5609 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): 2.73E-008 Pa (2.05E-010 mm Hg) Log Koa (Koawin est ): 21.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 110 Octanol/air (Koa) model: 3.36E+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 = 324.0674 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.764 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 : 3.224E+005 Log Koc: 5.508 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 = 0.618 (BCF = 4.153) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 9.18E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.343E+018 hours (5.597E+016 days) Half-Life from Model Lake : 1.465E+019 hours (6.105E+017 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 3.9e-011 0.792 1000 Water 31.6 4.32e+003 1000 Soil 68.3 8.64e+003 1000 Sediment 0.0956 3.89e+004 0 Persistence Time: 2.37e+003 hr
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