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Ethyl 4-{[3-(cyclooctylcarbamoyl)-1-piperidinyl]sulfonyl}-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CCn1c(c(c(c1C)S(=O)(=O)N2CCCC(C2)C(=O)NC3CCCCCCC3)C(=O)OCC)C
InChI=1S/C25H41N3O5S/c1-5-28-18(3)22(25(30)33-6-2)23(19(28)4)34(31,32)27-16-12-13-20(17-27)24(29)26-21-14-10-8-7-9-11-15-21/h20-21H,5-17H2,1-4H3,(H,26,29)
GRLUGNPYGQMXNP-UHFFFAOYSA-N
CSID:20440381, http://www.chemspider.com/Chemical-Structure.20440381.html (accessed 05:48, Jun 8, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.49 (Adapted Stein & Brown method) Melting Pt (deg C): 283.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-015 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 0.01856 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.585E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0052 Biowin2 (Non-Linear Model) : 0.9801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0401 (months ) Biowin4 (Primary Survey Model) : 3.4299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1323 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6519 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): 4.36E-010 Pa (3.27E-012 mm Hg) Log Koa (Koawin est ): 18.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E+003 Octanol/air (Koa) model: 1.36E+006 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 = 134.9271 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.951 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.431E+005 Log Koc: 5.156 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 = 3.460 (BCF = 2886) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.174E+012 hours (4.893E+010 days) Half-Life from Model Lake : 1.281E+013 hours (5.338E+011 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.00191 1.9 1000 Water 4.57 1.44e+003 1000 Soil 63.2 2.88e+003 1000 Sediment 32.2 1.3e+004 0 Persistence Time: 3.99e+003 hr
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