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N-(2,3-Dihydro-1H-inden-5-yl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamide
COc1ccccc1N2CCN(CC2)CCC(=O)Nc3ccc4c(c3)CCC4
InChI=1S/C23H29N3O2/c1-28-22-8-3-2-7-21(22)26-15-13-25(14-16-26)12-11-23(27)24-20-10-9-18-5-4-6-19(18)17-20/h2-3,7-10,17H,4-6,11-16H2,1H3,(H,24,27)
LQQHUHCABQMIPJ-UHFFFAOYSA-N
CSID:1123006, http://www.chemspider.com/Chemical-Structure.1123006.html (accessed 17:25, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.15 (Adapted Stein & Brown method) Melting Pt (deg C): 232.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-011 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 5.731 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 686.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.107E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -13.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4984 Biowin2 (Non-Linear Model) : 0.1316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7386 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0241 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1735 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): 2.91E-007 Pa (2.18E-009 mm Hg) Log Koa (Koawin est ): 16.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.3 Octanol/air (Koa) model: 1E+004 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 = 440.7893 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.471 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.203750 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.353 Hrs 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 : 5.339E+004 Log Koc: 4.727 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 = 1.873 (BCF = 74.72) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.31E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.707E+011 hours (3.628E+010 days) Half-Life from Model Lake : 9.498E+012 hours (3.958E+011 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 1.53e-006 0.496 1000 Water 5.25 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.366 3.89e+004 0 Persistence Time: 7.31e+003 hr
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