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N-{3-Chloro-4-[4-(2-furoyl)-1-piperazinyl]phenyl}propanamide
CCC(=O)Nc1ccc(c(c1)Cl)N2CCN(CC2)C(=O)c3ccco3
InChI=1S/C18H20ClN3O3/c1-2-17(23)20-13-5-6-15(14(19)12-13)21-7-9-22(10-8-21)18(24)16-4-3-11-25-16/h3-6,11-12H,2,7-10H2,1H3,(H,20,23)
LZAYCVSBZLECOL-UHFFFAOYSA-N
CSID:2266840, http://www.chemspider.com/Chemical-Structure.2266840.html (accessed 09:56, Apr 23, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.01 (Adapted Stein & Brown method) Melting Pt (deg C): 228.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-011 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 149.6 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.256E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -12.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6079 Biowin2 (Non-Linear Model) : 0.2719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8298 (months ) Biowin4 (Primary Survey Model) : 3.2832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0117 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8830 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): 4.71E-007 Pa (3.53E-009 mm Hg) Log Koa (Koawin est ): 14.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.37 Octanol/air (Koa) model: 30.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.3228 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.207 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5773 Log Koc: 3.761 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 = 0.693 (BCF = 4.935) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 1.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.633E+010 hours (3.597E+009 days) Half-Life from Model Lake : 9.418E+011 hours (3.924E+010 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 3.89e-005 2.41 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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