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Ethyl 4-[(3-{[3-(dimethylamino)-4-methylphenyl]carbamoyl}-1-piperidinyl)sulfonyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CCOC(=O)c1c([nH]c(c1S(=O)(=O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)N(C)C)C)C)C
InChI=1S/C24H34N4O5S/c1-7-33-24(30)21-16(3)25-17(4)22(21)34(31,32)28-12-8-9-18(14-28)23(29)26-19-11-10-15(2)20(13-19)27(5)6/h10-11,13,18,25H,7-9,12,14H2,1-6H3,(H,26,29)
OGJVNLQQUZXNDK-UHFFFAOYSA-N
CSID:13154180, http://www.chemspider.com/Chemical-Structure.13154180.html (accessed 00:00, Apr 24, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.59 (Adapted Stein & Brown method) Melting Pt (deg C): 296.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-016 (Modified Grain method) Subcooled liquid VP: 5.86E-013 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): 0.6485 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.505E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -17.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8571 Biowin2 (Non-Linear Model) : 0.9106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7216 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0807 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0709 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6897 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): 7.81E-011 Pa (5.86E-013 mm Hg) Log Koa (Koawin est ): 21.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.84E+004 Octanol/air (Koa) model: 4.72E+008 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 = 257.2542 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.936 Min 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 : 6.593E+004 Log Koc: 4.819 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 = 2.098 (BCF = 125.3) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 5.42E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.393E+016 hours (9.97E+014 days) Half-Life from Model Lake : 2.61E+017 hours (1.088E+016 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 3.21e-007 0.998 1000 Water 4.54 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.71 3.89e+004 0 Persistence Time: 7.75e+003 hr
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