Try beta.chemspider
Ethyl 3-methyl-5-({4-[(4-methyl-1-piperidinyl)methyl]-1-piperidinyl}sulfonyl)-1-benzofuran-2-carboxylate
CCOC(=O)c1c(c2cc(ccc2o1)S(=O)(=O)N3CCC(CC3)CN4CCC(CC4)C)C
InChI=1S/C24H34N2O5S/c1-4-30-24(27)23-18(3)21-15-20(5-6-22(21)31-23)32(28,29)26-13-9-19(10-14-26)16-25-11-7-17(2)8-12-25/h5-6,15,17,19H,4,7-14,16H2,1-3H3
MQYQBKRHCLOYDJ-UHFFFAOYSA-N
CSID:20385891, http://www.chemspider.com/Chemical-Structure.20385891.html (accessed 03:47, Jul 4, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.73 (Adapted Stein & Brown method) Melting Pt (deg C): 244.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-012 (Modified Grain method) Subcooled liquid VP: 4.79E-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): 0.7026 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.724E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -10.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5509 Biowin2 (Non-Linear Model) : 0.2448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9874 (months ) Biowin4 (Primary Survey Model) : 3.0527 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0567 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7134 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): 6.39E-008 Pa (4.79E-010 mm Hg) Log Koa (Koawin est ): 15.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47 Octanol/air (Koa) model: 330 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 = 137.4384 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.934 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 : 8.383E+005 Log Koc: 5.923 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.136 (BCF = 1368) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.237E+008 hours (3.016E+007 days) Half-Life from Model Lake : 7.895E+009 hours (3.29E+008 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0132 1.87 1000 Water 7.17 1.44e+003 1000 Soil 71.9 2.88e+003 1000 Sediment 21 1.3e+004 0 Persistence Time: 2.9e+003 hr
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