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4-[(5-Chloro-2-thienyl)methyl]-N-(2-methoxy-5-methylphenyl)-1-piperazinecarboxamide
Cc1ccc(c(c1)NC(=O)N2CCN(CC2)Cc3ccc(s3)Cl)OC
InChI=1S/C18H22ClN3O2S/c1-13-3-5-16(24-2)15(11-13)20-18(23)22-9-7-21(8-10-22)12-14-4-6-17(19)25-14/h3-6,11H,7-10,12H2,1-2H3,(H,20,23)
QCKAEOZIEBMPDW-UHFFFAOYSA-N
CSID:12920211, http://www.chemspider.com/Chemical-Structure.12920211.html (accessed 20:13, Apr 29, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.13 (Adapted Stein & Brown method) Melting Pt (deg C): 220.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-008 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): 2.461 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.787E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -13.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3656 Biowin2 (Non-Linear Model) : 0.0219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7653 (months ) Biowin4 (Primary Survey Model) : 2.8549 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1953 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8789 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 17.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 5.92E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.9374 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.162E+004 Log Koc: 4.065 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 = 2.202 (BCF = 159.3) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 5.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.908E+012 hours (7.951E+010 days) Half-Life from Model Lake : 2.082E+013 hours (8.674E+011 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 3.43e-007 1.21 1000 Water 8.78 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.49 1.3e+004 0 Persistence Time: 2.88e+003 hr
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