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N-(4-Bromo-2-methylphenyl)-1-(2-furoyl)-4-piperidinecarboxamide
Cc1cc(ccc1NC(=O)C2CCN(CC2)C(=O)c3ccco3)Br
InChI=1S/C18H19BrN2O3/c1-12-11-14(19)4-5-15(12)20-17(22)13-6-8-21(9-7-13)18(23)16-3-2-10-24-16/h2-5,10-11,13H,6-9H2,1H3,(H,20,22)
MPMKDXLQHIUMER-UHFFFAOYSA-N
CSID:4974691, http://www.chemspider.com/Chemical-Structure.4974691.html (accessed 04:58, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.09 (Adapted Stein & Brown method) Melting Pt (deg C): 226.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-011 (Modified Grain method) Subcooled liquid VP: 4.72E-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): 39.25 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.250E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -10.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9259 Biowin2 (Non-Linear Model) : 0.8500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0153 (months ) Biowin4 (Primary Survey Model) : 3.4721 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1503 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6846 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): 6.29E-007 Pa (4.72E-009 mm Hg) Log Koa (Koawin est ): 12.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77 Octanol/air (Koa) model: 1.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.0004 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.667 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 5293 Log Koc: 3.724 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 = 1.055 (BCF = 11.34) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 6.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.804E+009 hours (7.516E+007 days) Half-Life from Model Lake : 1.968E+010 hours (8.2E+008 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.00113 3.33 1000 Water 17.8 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.15e+003 hr
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