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N-(4-{3-[4-(2-Fluorophenyl)-1-piperazinyl]propoxy}-3-methoxyphenyl)acetamide
CC(=O)Nc1ccc(c(c1)OC)OCCCN2CCN(CC2)c3ccccc3F
InChI=1S/C22H28FN3O3/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27)
PHOCQBYGUQPMIB-UHFFFAOYSA-N
CSID:64374, http://www.chemspider.com/Chemical-Structure.64374.html (accessed 04:26, Jun 1, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.00 (Adapted Stein & Brown method) Melting Pt (deg C): 231.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-011 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 11.04 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.608E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -15.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1901 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2250 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0656 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1680 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7547 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): 3.51E-007 Pa (2.63E-009 mm Hg) Log Koa (Koawin est ): 18.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56 Octanol/air (Koa) model: 2.83E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.2993 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.730 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.031E+004 Log Koc: 4.605 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 = 1.495 (BCF = 31.24) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 1.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.821E+013 hours (3.259E+012 days) Half-Life from Model Lake : 8.532E+014 hours (3.555E+013 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 1.76e-008 0.858 1000 Water 7.98 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.155 3.89e+004 0 Persistence Time: 6.01e+003 hr
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