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N-(5-Chloro-2-methoxyphenyl)-4-(2-furoyl)-1-piperazinecarboxamide
COc1ccc(cc1NC(=O)N2CCN(CC2)C(=O)c3ccco3)Cl
InChI=1S/C17H18ClN3O4/c1-24-14-5-4-12(18)11-13(14)19-17(23)21-8-6-20(7-9-21)16(22)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3,(H,19,23)
ITEXVYWKSNIYLG-UHFFFAOYSA-N
CSID:4967090, http://www.chemspider.com/Chemical-Structure.4967090.html (accessed 16:24, Jun 14, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.76 (Adapted Stein & Brown method) Melting Pt (deg C): 221.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-011 (Modified Grain method) Subcooled liquid VP: 8.65E-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): 264.6 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.859 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.228E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -15.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7340 Biowin2 (Non-Linear Model) : 0.6828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0763 (months ) Biowin4 (Primary Survey Model) : 3.4401 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0865 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0883 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): 1.15E-006 Pa (8.65E-009 mm Hg) Log Koa (Koawin est ): 17.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6 Octanol/air (Koa) model: 5.4E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.5470 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.302 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1017 Log Koc: 3.007 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 = 0.459 (BCF = 2.879) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 3.6E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.102E+014 hours (1.293E+013 days) Half-Life from Model Lake : 3.384E+015 hours (1.41E+014 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 4.94e-009 2.6 1000 Water 34.4 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.5e+003 hr
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