Try beta.chemspider
2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(isobutyl)amino]-2-oxoethyl 2,4,6-trimethylbenzoate
Cc1cc(c(c(c1)C)C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)C
InChI=1S/C20H29NO5S/c1-13(2)10-21(17-6-7-27(24,25)12-17)18(22)11-26-20(23)19-15(4)8-14(3)9-16(19)5/h8-9,13,17H,6-7,10-12H2,1-5H3
ZIBRNQFHZKTIBQ-UHFFFAOYSA-N
CSID:11729925, http://www.chemspider.com/Chemical-Structure.11729925.html (accessed 20:35, Apr 28, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.08 (Adapted Stein & Brown method) Melting Pt (deg C): 216.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-010 (Modified Grain method) Subcooled liquid VP: 1.62E-008 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): 10.67 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 147.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.121E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -11.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1076 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1866 (months ) Biowin4 (Primary Survey Model) : 3.5059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2673 Biowin6 (MITI Non-Linear Model): 0.0465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4597 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): 2.16E-006 Pa (1.62E-008 mm Hg) Log Koa (Koawin est ): 14.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39 Octanol/air (Koa) model: 131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.2499 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.323 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8047 Log Koc: 3.906 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.716E-002 L/mol-sec Kb Half-Life at pH 8: 170.091 days Kb Half-Life at pH 7: 4.657 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.541 (BCF = 34.77) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 3.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.122E+010 hours (1.301E+009 days) Half-Life from Model Lake : 3.405E+011 hours (1.419E+010 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 1.52e-005 4.65 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.227 1.3e+004 0 Persistence Time: 2.64e+003 hr
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