Try beta.chemspider
2-{[4-Methyl-3-(4-morpholinylsulfonyl)phenyl]amino}-2-oxoethyl 4-isopropoxybenzoate
Cc1ccc(cc1S(=O)(=O)N2CCOCC2)NC(=O)COC(=O)c3ccc(cc3)OC(C)C
InChI=1S/C23H28N2O7S/c1-16(2)32-20-8-5-18(6-9-20)23(27)31-15-22(26)24-19-7-4-17(3)21(14-19)33(28,29)25-10-12-30-13-11-25/h4-9,14,16H,10-13,15H2,1-3H3,(H,24,26)
HQDAOYULWGETRN-UHFFFAOYSA-N
CSID:3491247, http://www.chemspider.com/Chemical-Structure.3491247.html (accessed 05:05, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.78 (Adapted Stein & Brown method) Melting Pt (deg C): 280.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-015 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 1.037 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.493E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -15.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7442 Biowin2 (Non-Linear Model) : 0.9175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0904 (months ) Biowin4 (Primary Survey Model) : 3.5934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1389 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4580 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): 6.56E-010 Pa (4.92E-012 mm Hg) Log Koa (Koawin est ): 19.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57E+003 Octanol/air (Koa) model: 3.1E+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 = 98.4501 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.304 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 : 996.7 Log Koc: 2.999 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.053E-002 L/mol-sec Kb Half-Life at pH 8: 2.085 years Kb Half-Life at pH 7: 20.849 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.995 (BCF = 98.84) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 6.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.085E+014 hours (8.688E+012 days) Half-Life from Model Lake : 2.275E+015 hours (9.477E+013 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 1.07e-005 2.61 1000 Water 9.2 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.792 1.3e+004 0 Persistence Time: 2.83e+003 hr
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