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Ethyl 5-{butyryl[(2,4,5-trimethylphenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylate
O=S(=O)(c1cc(c(cc1C)C)C)N(c3cc2c(oc(c2C(=O)OCC)C)cc3)C(=O)CCC
InChI=1S/C25H29NO6S/c1-7-9-23(27)26(33(29,30)22-13-16(4)15(3)12-17(22)5)19-10-11-21-20(14-19)24(18(6)32-21)25(28)31-8-2/h10-14H,7-9H2,1-6H3
UVTPQAMPIQJNGE-UHFFFAOYSA-N
CSID:7820626, http://www.chemspider.com/Chemical-Structure.7820626.html (accessed 04:55, Jul 6, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.11 (Adapted Stein & Brown method) Melting Pt (deg C): 265.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-014 (Modified Grain method) Subcooled liquid VP: 3.35E-011 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): 0.008522 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.628E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -9.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9159 Biowin2 (Non-Linear Model) : 0.9370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9979 (months ) Biowin4 (Primary Survey Model) : 3.1222 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0090 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0375 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): 4.47E-009 Pa (3.35E-011 mm Hg) Log Koa (Koawin est ): 15.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 672 Octanol/air (Koa) model: 375 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 = 43.2783 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.966 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 : 7.181E+005 Log Koc: 5.856 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.904 (BCF = 8012) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 1.53E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.31E+007 hours (3.462E+006 days) Half-Life from Model Lake : 9.065E+008 hours (3.777E+007 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.0517 5.93 1000 Water 2.93 1.44e+003 1000 Soil 40.8 2.88e+003 1000 Sediment 56.2 1.3e+004 0 Persistence Time: 4.02e+003 hr
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