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1-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-2-[4-(4-morpholinylsulfonyl)-1H-imidazol-1-yl]ethanone
Cc1ccc(cc1N2CCN(CC2)C(=O)Cn3cc(nc3)S(=O)(=O)N4CCOCC4)Cl
InChI=1S/C20H26ClN5O4S/c1-16-2-3-17(21)12-18(16)24-4-6-25(7-5-24)20(27)14-23-13-19(22-15-23)31(28,29)26-8-10-30-11-9-26/h2-3,12-13,15H,4-11,14H2,1H3
URPUUENYHCBZBU-UHFFFAOYSA-N
CSID:20406723, http://www.chemspider.com/Chemical-Structure.20406723.html (accessed 05:54, Jun 1, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.62 (Adapted Stein & Brown method) Melting Pt (deg C): 282.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-015 (Modified Grain method) Subcooled liquid VP: 3.66E-012 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): 61.88 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.164E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -17.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0545 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5659 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8464 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3409 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2492 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): 4.88E-010 Pa (3.66E-012 mm Hg) Log Koa (Koawin est ): 18.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.15E+003 Octanol/air (Koa) model: 2.15E+006 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 = 255.5210 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 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 : 1127 Log Koc: 3.052 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 = 0.443 (BCF = 2.774) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 8.45E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.499E+016 hours (6.245E+014 days) Half-Life from Model Lake : 1.635E+017 hours (6.813E+015 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.78e-007 1 1000 Water 37.8 4.32e+003 1000 Soil 62.1 8.64e+003 1000 Sediment 0.0978 3.89e+004 0 Persistence Time: 2.05e+003 hr
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