Try beta.chemspider
2-Methyl-2-propanyl 6-methoxy-3-{[(methylsulfonyl)oxy]methyl}-1-indolinecarboxylate
CC(C)(C)OC(=O)N1CC(c2c1cc(cc2)OC)COS(=O)(=O)C
InChI=1S/C16H23NO6S/c1-16(2,3)23-15(18)17-9-11(10-22-24(5,19)20)13-7-6-12(21-4)8-14(13)17/h6-8,11H,9-10H2,1-5H3
LVSDUWASFFMYNA-UHFFFAOYSA-N
CSID:130552, http://www.chemspider.com/Chemical-Structure.130552.html (accessed 22:13, Jun 15, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.95 (Adapted Stein & Brown method) Melting Pt (deg C): 184.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-008 (Modified Grain method) Subcooled liquid VP: 9.23E-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): 8.451 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.124E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -10.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6596 Biowin2 (Non-Linear Model) : 0.5112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0175 (months ) Biowin4 (Primary Survey Model) : 3.3808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0457 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1797 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): 0.000123 Pa (9.23E-007 mm Hg) Log Koa (Koawin est ): 13.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0244 Octanol/air (Koa) model: 5.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.468 Mackay model : 0.661 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.4502 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.736 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1006 Log Koc: 3.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.278E-021 L/mol-sec Kb Half-Life at pH 8: 9.640E+018 years Kb Half-Life at pH 7: 9.640E+019 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.843 (BCF = 69.64) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 2.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.054E+008 hours (2.106E+007 days) Half-Life from Model Lake : 5.514E+009 hours (2.297E+008 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 2.35e-005 1.47 1000 Water 9.64 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.502 1.3e+004 0 Persistence Time: 2.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight