Try beta.chemspider
Isopropyl 2-{[(4-bromophenyl)sulfonyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CC1CCc2c(sc(c2C(=O)OC(C)C)NS(=O)(=O)c3ccc(cc3)Br)C1
InChI=1S/C19H22BrNO4S2/c1-11(2)25-19(22)17-15-9-4-12(3)10-16(15)26-18(17)21-27(23,24)14-7-5-13(20)6-8-14/h5-8,11-12,21H,4,9-10H2,1-3H3
LXNJUMBYEUVMGV-UHFFFAOYSA-N
CSID:3432530, http://www.chemspider.com/Chemical-Structure.3432530.html (accessed 08:34, May 13, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.87 (Adapted Stein & Brown method) Melting Pt (deg C): 223.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-011 (Modified Grain method) Subcooled liquid VP: 7.21E-009 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): 0.01107 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.063471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.061E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -7.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6407 Biowin2 (Non-Linear Model) : 0.3241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0823 (months ) Biowin4 (Primary Survey Model) : 3.1716 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2061 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1007 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): 9.61E-007 Pa (7.21E-009 mm Hg) Log Koa (Koawin est ): 13.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12 Octanol/air (Koa) model: 7.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5140 E-12 cm3/molecule-sec Half-Life = 1.017 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.208 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.984E+004 Log Koc: 4.298 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 = 3.791 (BCF = 6176) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 5.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.488E+006 hours (1.037E+005 days) Half-Life from Model Lake : 2.714E+007 hours (1.131E+006 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.0813 24.4 1000 Water 3.12 1.44e+003 1000 Soil 48.9 2.88e+003 1000 Sediment 47.9 1.3e+004 0 Persistence Time: 4.34e+003 hr
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