Try beta.chemspider
2-{[4-Methyl-3-(1-piperidinylsulfonyl)phenyl]amino}-2-oxoethyl 2,3-dimethoxybenzoate
Cc1ccc(cc1S(=O)(=O)N2CCCCC2)NC(=O)COC(=O)c3cccc(c3OC)OC
InChI=1S/C23H28N2O7S/c1-16-10-11-17(14-20(16)33(28,29)25-12-5-4-6-13-25)24-21(26)15-32-23(27)18-8-7-9-19(30-2)22(18)31-3/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,24,26)
ACVCRDVHTBKCCG-UHFFFAOYSA-N
CSID:4199795, http://www.chemspider.com/Chemical-Structure.4199795.html (accessed 06:48, Jun 13, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.09 (Adapted Stein & Brown method) Melting Pt (deg C): 282.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.4E-015 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 0.4695 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.212E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -14.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2235 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0410 (months ) Biowin4 (Primary Survey Model) : 3.6803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3949 Biowin6 (MITI Non-Linear Model): 0.0707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8815 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): 5.04E-010 Pa (3.78E-012 mm Hg) Log Koa (Koawin est ): 18.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.95E+003 Octanol/air (Koa) model: 1.54E+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 = 37.7905 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.396 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 : 4765 Log Koc: 3.678 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-001 L/mol-sec Kb Half-Life at pH 8: 48.382 days Kb Half-Life at pH 7: 1.325 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.305 (BCF = 202) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 3.1E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.123E+013 hours (1.718E+012 days) Half-Life from Model Lake : 4.498E+014 hours (1.874E+013 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 6.93e-005 6.79 1000 Water 8.62 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.9e+003 hr
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