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N-(3-{4-[(5-Chloro-2-thienyl)sulfonyl]-1-piperazinyl}-3-oxopropyl)-4-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)NCCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(s3)Cl
InChI=1S/C22H28ClN3O4S2/c1-22(2,3)17-6-4-16(5-7-17)21(28)24-11-10-19(27)25-12-14-26(15-13-25)32(29,30)20-9-8-18(23)31-20/h4-9H,10-15H2,1-3H3,(H,24,28)
YNIJUATTZIPCHB-UHFFFAOYSA-N
CSID:11115302, http://www.chemspider.com/Chemical-Structure.11115302.html (accessed 16:43, Jul 7, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.90 (Adapted Stein & Brown method) Melting Pt (deg C): 295.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-016 (Modified Grain method) Subcooled liquid VP: 6.5E-013 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): 1.024 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.019E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -14.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5644 Biowin2 (Non-Linear Model) : 0.0817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5714 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2212 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2143 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2755 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): 8.67E-011 Pa (6.5E-013 mm Hg) Log Koa (Koawin est ): 17.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+004 Octanol/air (Koa) model: 1.07E+005 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 = 72.9358 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.760 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 : 1.139E+005 Log Koc: 5.056 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 = 1.876 (BCF = 75.16) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+013 hours (4.321E+011 days) Half-Life from Model Lake : 1.131E+014 hours (4.714E+012 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.000691 3.52 1000 Water 5.27 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.378 3.89e+004 0 Persistence Time: 7.23e+003 hr
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