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Isopropyl 1-(ethylsulfonyl)-5-[(ethylsulfonyl)amino]-2,6-dimethyl-1H-indole-3-carboxylate
CCS(=O)(=O)Nc1cc2c(cc1C)n(c(c2C(=O)OC(C)C)C)S(=O)(=O)CC
InChI=1S/C18H26N2O6S2/c1-7-27(22,23)19-15-10-14-16(9-12(15)5)20(28(24,25)8-2)13(6)17(14)18(21)26-11(3)4/h9-11,19H,7-8H2,1-6H3
YJOQQLFZQSCZFK-UHFFFAOYSA-N
CSID:4997229, http://www.chemspider.com/Chemical-Structure.4997229.html (accessed 01:01, Jul 7, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.39 (Adapted Stein & Brown method) Melting Pt (deg C): 245.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-012 (Modified Grain method) Subcooled liquid VP: 4.6E-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): 2.773 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.861E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -12.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8261 Biowin2 (Non-Linear Model) : 0.8937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2382 (months ) Biowin4 (Primary Survey Model) : 3.3185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0758 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3586 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): 6.13E-008 Pa (4.6E-010 mm Hg) Log Koa (Koawin est ): 15.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.9 Octanol/air (Koa) model: 1.98E+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 = 218.6155 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 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 : 2.2E+004 Log Koc: 4.342 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.872 (BCF = 74.5) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 6.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.827E+011 hours (7.612E+009 days) Half-Life from Model Lake : 1.993E+012 hours (8.304E+010 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.000103 1.17 1000 Water 9.55 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.55 1.3e+004 0 Persistence Time: 2.79e+003 hr
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