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N-(4-Methoxyphenyl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamide
COc1ccc(cc1)NC(=O)CCN2CCN(CC2)c3ccccc3OC
InChI=1S/C21H27N3O3/c1-26-18-9-7-17(8-10-18)22-21(25)11-12-23-13-15-24(16-14-23)19-5-3-4-6-20(19)27-2/h3-10H,11-16H2,1-2H3,(H,22,25)
XDMRFEFMEXUCBH-UHFFFAOYSA-N
CSID:1124653, http://www.chemspider.com/Chemical-Structure.1124653.html (accessed 10:49, Apr 30, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.07 (Adapted Stein & Brown method) Melting Pt (deg C): 227.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-011 (Modified Grain method) Subcooled liquid VP: 4.45E-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): 24.49 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.343 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.995E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -15.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6351 Biowin2 (Non-Linear Model) : 0.6235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7026 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0984 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2047 Biowin6 (MITI Non-Linear Model): 0.0298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8761 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): 5.93E-007 Pa (4.45E-009 mm Hg) Log Koa (Koawin est ): 18.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06 Octanol/air (Koa) model: 2.97E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.1533 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.198 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.385E+004 Log Koc: 4.141 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 = 1.360 (BCF = 22.92) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 9.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+014 hours (4.844E+012 days) Half-Life from Model Lake : 1.268E+015 hours (5.285E+013 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 7.34e-009 0.906 1000 Water 9.73 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 0.128 3.89e+004 0 Persistence Time: 5.4e+003 hr
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