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Methyl 3-(2-{4-ethyl-1-[(4-methylphenyl)sulfonyl]-2,3-dihydro-1H-pyrrol-3-yl}ethyl)benzoate
O=S(=O)(c1ccc(cc1)C)N3/C=C(\C(CCc2cc(C(=O)OC)ccc2)C3)CC
InChI=1S/C23H27NO4S/c1-4-19-15-24(29(26,27)22-12-8-17(2)9-13-22)16-21(19)11-10-18-6-5-7-20(14-18)23(25)28-3/h5-9,12-15,21H,4,10-11,16H2,1-3H3
HBRPGUHIULQPRU-UHFFFAOYSA-N
CSID:9925011, http://www.chemspider.com/Chemical-Structure.9925011.html (accessed 11:47, Jul 3, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.85 (Adapted Stein & Brown method) Melting Pt (deg C): 224.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-011 (Modified Grain method) Subcooled liquid VP: 6.42E-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): 0.03165 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020899 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.115E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -6.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8342 Biowin2 (Non-Linear Model) : 0.9145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2758 (weeks-months) Biowin4 (Primary Survey Model) : 3.3430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0151 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5103 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): 8.56E-007 Pa (6.42E-009 mm Hg) Log Koa (Koawin est ): 12.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5 Octanol/air (Koa) model: 0.637 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.0328 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 3.37E+005 Log Koc: 5.528 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.139E-002 L/mol-sec Kb Half-Life at pH 8: 255.554 days Kb Half-Life at pH 7: 6.997 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.719 (BCF = 5242) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 5.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.299E+005 hours (9577 days) Half-Life from Model Lake : 2.508E+006 hours (1.045E+005 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0366 1.89 1000 Water 5.38 900 1000 Soil 41.6 1.8e+003 1000 Sediment 52.9 8.1e+003 0 Persistence Time: 2.23e+003 hr
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