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N-{4-[4-(2-Thienylcarbonyl)-1-piperazinyl]phenyl}hexanamide
CCCCCC(=O)Nc1ccc(cc1)N2CCN(CC2)C(=O)c3cccs3
InChI=1S/C21H27N3O2S/c1-2-3-4-7-20(25)22-17-8-10-18(11-9-17)23-12-14-24(15-13-23)21(26)19-6-5-16-27-19/h5-6,8-11,16H,2-4,7,12-15H2,1H3,(H,22,25)
QARPQLUNFPCAFA-UHFFFAOYSA-N
CSID:1297917, http://www.chemspider.com/Chemical-Structure.1297917.html (accessed 10:29, Apr 27, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.00 (Adapted Stein & Brown method) Melting Pt (deg C): 248.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-012 (Modified Grain method) Subcooled liquid VP: 2.93E-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): 5.322 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.039E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -12.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8875 Biowin2 (Non-Linear Model) : 0.9267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2823 (weeks-months) Biowin4 (Primary Survey Model) : 3.6834 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0681 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8159 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): 3.91E-008 Pa (2.93E-010 mm Hg) Log Koa (Koawin est ): 15.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.8 Octanol/air (Koa) model: 589 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.2125 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.922 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.191E+004 Log Koc: 4.341 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 = 1.869 (BCF = 73.98) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 2.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.155E+010 hours (2.148E+009 days) Half-Life from Model Lake : 5.624E+011 hours (2.343E+010 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.000837 1.84 1000 Water 12 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.594 8.1e+003 0 Persistence Time: 1.81e+003 hr
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