Try beta.chemspider
2-(3,5-Dimethyl-1-piperidinyl)-2-oxoethyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate
Cc1ccc(cc1S(=O)(=O)N2CCCCC2)C(=O)OCC(=O)N3CC(CC(C3)C)C
InChI=1S/C22H32N2O5S/c1-16-11-17(2)14-23(13-16)21(25)15-29-22(26)19-8-7-18(3)20(12-19)30(27,28)24-9-5-4-6-10-24/h7-8,12,16-17H,4-6,9-11,13-15H2,1-3H3
RANFALVLDVGJJU-UHFFFAOYSA-N
CSID:2507186, http://www.chemspider.com/Chemical-Structure.2507186.html (accessed 16:56, May 21, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.08 (Adapted Stein & Brown method) Melting Pt (deg C): 240.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-012 (Modified Grain method) Subcooled liquid VP: 8.5E-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): 0.169 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.363E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -11.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9787 Biowin2 (Non-Linear Model) : 0.9846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2456 (months ) Biowin4 (Primary Survey Model) : 3.5837 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1828 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2324 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): 1.13E-007 Pa (8.5E-010 mm Hg) Log Koa (Koawin est ): 15.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.5 Octanol/air (Koa) model: 2.23E+003 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 = 59.2538 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.426E+004 Log Koc: 4.646 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.554E-001 L/mol-sec Kb Half-Life at pH 8: 14.444 days Kb Half-Life at pH 7: 144.438 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.934 (BCF = 858.1) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 1.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.676E+009 hours (3.615E+008 days) Half-Life from Model Lake : 9.465E+010 hours (3.944E+009 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.000983 4.33 1000 Water 7.15 1.44e+003 1000 Soil 81.2 2.88e+003 1000 Sediment 11.7 1.3e+004 0 Persistence Time: 3.21e+003 hr
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