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Methyl N-(4-isopropylphenyl)-N-[(4-methylphenyl)sulfonyl]glycinate
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)OC)c2ccc(cc2)C(C)C
InChI=1S/C19H23NO4S/c1-14(2)16-7-9-17(10-8-16)20(13-19(21)24-4)25(22,23)18-11-5-15(3)6-12-18/h5-12,14H,13H2,1-4H3
FUNWMTRQFDXMMU-UHFFFAOYSA-N
CSID:939651, http://www.chemspider.com/Chemical-Structure.939651.html (accessed 18:32, May 16, 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): 464.53 (Adapted Stein & Brown method) Melting Pt (deg C): 189.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-009 (Modified Grain method) Subcooled liquid VP: 2.14E-007 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): 0.4886 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.913E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -4.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8590 Biowin2 (Non-Linear Model) : 0.9573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3909 (weeks-months) Biowin4 (Primary Survey Model) : 3.4181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1286 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4214 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): 2.85E-005 Pa (2.14E-007 mm Hg) Log Koa (Koawin est ): 9.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 0.000647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 0.0492 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3509 E-12 cm3/molecule-sec Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.012 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5776 Log Koc: 3.762 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.937 (BCF = 864.9) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 4.87E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2288 hours (95.32 days) Half-Life from Model Lake : 2.512E+004 hours (1046 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.24 12 1000 Water 12.1 900 1000 Soil 72.7 1.8e+003 1000 Sediment 15 8.1e+003 0 Persistence Time: 1.49e+003 hr
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