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Cyclobutyl[4-(3-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1,2,4-oxadiazol-5-yl)-1-piperidinyl]methanone
CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3nc(on3)C4CCN(CC4)C(=O)C5CCC5
InChI=1S/C23H31N5O4S/c1-26-13-15-28(16-14-26)33(30,31)20-7-5-17(6-8-20)21-24-22(32-25-21)18-9-11-27(12-10-18)23(29)19-3-2-4-19/h5-8,18-19H,2-4,9-16H2,1H3
FYBBROOOXCUJCB-UHFFFAOYSA-N
CSID:1156817, http://www.chemspider.com/Chemical-Structure.1156817.html (accessed 19:47, Jun 5, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.23 (Adapted Stein & Brown method) Melting Pt (deg C): 273.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-014 (Modified Grain method) Subcooled liquid VP: 1.19E-011 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): 23.73 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1877.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.751E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -17.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5816 Biowin2 (Non-Linear Model) : 0.0647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7687 (months ) Biowin4 (Primary Survey Model) : 3.0134 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4020 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6300 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): 1.59E-009 Pa (1.19E-011 mm Hg) Log Koa (Koawin est ): 19.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+003 Octanol/air (Koa) model: 3.01E+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 = 148.4276 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.865 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 : 3.463E+005 Log Koc: 5.539 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 = 0.786 (BCF = 6.112) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 1.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.495E+015 hours (3.123E+014 days) Half-Life from Model Lake : 8.176E+016 hours (3.407E+015 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 1.82e-007 1.73 1000 Water 24.7 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.83e+003 hr
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