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N-(2-Ethoxyphenyl)-2-[4-(2-furoyl)-1-piperazinyl]acetamide
CCOc1ccccc1NC(=O)CN2CCN(CC2)C(=O)c3ccco3
InChI=1S/C19H23N3O4/c1-2-25-16-7-4-3-6-15(16)20-18(23)14-21-9-11-22(12-10-21)19(24)17-8-5-13-26-17/h3-8,13H,2,9-12,14H2,1H3,(H,20,23)
NJZLTVVJBFTKAW-UHFFFAOYSA-N
CSID:2650535, http://www.chemspider.com/Chemical-Structure.2650535.html (accessed 14:51, May 17, 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) = 0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.97 (Adapted Stein & Brown method) Melting Pt (deg C): 231.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-011 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 220 log Kow used: 0.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6980 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.43E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.399E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.11 (KowWin est) Log Kaw used: -13.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9243 Biowin2 (Non-Linear Model) : 0.9658 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9880 (months ) Biowin4 (Primary Survey Model) : 3.5321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2482 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3722 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): 3.52E-007 Pa (2.64E-009 mm Hg) Log Koa (Koawin est ): 13.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52 Octanol/air (Koa) model: 12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.6450 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2030 Log Koc: 3.307 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 = 0.500 (BCF = 3.162) log Kow used: 0.11 (estimated) Volatilization from Water: Henry LC: 6.43E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+012 hours (7.173E+010 days) Half-Life from Model Lake : 1.878E+013 hours (7.825E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.83e-006 1.49 1000 Water 48.6 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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