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3-Methyl-N-{4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}butanamide
CC(C)CC(=O)Nc1ccc(cc1)N2CCN(CC2)C(=O)c3cccs3
InChI=1S/C20H25N3O2S/c1-15(2)14-19(24)21-16-5-7-17(8-6-16)22-9-11-23(12-10-22)20(25)18-4-3-13-26-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,21,24)
RHUJLPJKAGTIIQ-UHFFFAOYSA-N
CSID:1165409, http://www.chemspider.com/Chemical-Structure.1165409.html (accessed 18:46, Jul 6, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.40 (Adapted Stein & Brown method) Melting Pt (deg C): 239.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-012 (Modified Grain method) Subcooled liquid VP: 8.85E-010 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): 19.69 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.045E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -12.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7857 Biowin2 (Non-Linear Model) : 0.7095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0150 (months ) Biowin4 (Primary Survey Model) : 3.4346 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0886 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8216 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): 1.18E-007 Pa (8.85E-010 mm Hg) Log Koa (Koawin est ): 14.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.4 Octanol/air (Koa) model: 210 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.9035 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9956 Log Koc: 3.998 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 = 1.434 (BCF = 27.19) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.717E+010 hours (2.799E+009 days) Half-Life from Model Lake : 7.328E+011 hours (3.053E+010 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 0.000143 1.83 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.18 1.3e+004 0 Persistence Time: 2.56e+003 hr
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