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Isopropyl 5-methyl-4-[4-(2-methyl-2-propanyl)phenyl]-2-{[(phenylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
Cc1c(c(c(s1)NC(=O)CSc2ccccc2)C(=O)OC(C)C)c3ccc(cc3)C(C)(C)C
InChI=1S/C27H31NO3S2/c1-17(2)31-26(30)24-23(19-12-14-20(15-13-19)27(4,5)6)18(3)33-25(24)28-22(29)16-32-21-10-8-7-9-11-21/h7-15,17H,16H2,1-6H3,(H,28,29)
ANKXTSRFQLDOGC-UHFFFAOYSA-N
CSID:12807084, http://www.chemspider.com/Chemical-Structure.12807084.html (accessed 00:14, 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) = 7.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.31 (Adapted Stein & Brown method) Melting Pt (deg C): 277.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-014 (Modified Grain method) Subcooled liquid VP: 6.86E-012 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): 0.0002771 log Kow used: 7.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00039231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.562E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.65 (KowWin est) Log Kaw used: -12.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9014 Biowin2 (Non-Linear Model) : 0.9732 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9558 (months ) Biowin4 (Primary Survey Model) : 3.3701 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0666 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4444 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): 9.15E-010 Pa (6.86E-012 mm Hg) Log Koa (Koawin est ): 19.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+003 Octanol/air (Koa) model: 1.51E+007 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 = 129.3493 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.992 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 : 9.965E+005 Log Koc: 5.998 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 = 3.925 (BCF = 8416) log Kow used: 7.65 (estimated) Volatilization from Water: Henry LC: 1.78E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.219E+010 hours (3.008E+009 days) Half-Life from Model Lake : 7.875E+011 hours (3.281E+010 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0064 1.98 1000 Water 1.26 1.44e+003 1000 Soil 38.3 2.88e+003 1000 Sediment 60.4 1.3e+004 0 Persistence Time: 5.61e+003 hr
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