Ethyl 2,4-dimethyl-5-{[4-methyl-2-(4-morpholinyl)pentyl]carbamoyl}-1H-pyrrole-3-carboxylate
CCOC(=O)c1c(c([nH]c1C)C(=O)NCC(CC(C)C)N2CCOCC2)C
InChI=1S/C20H33N3O4/c1-6-27-20(25)17-14(4)18(22-15(17)5)19(24)21-12-16(11-13(2)3)23-7-9-26-10-8-23/h13,16,22H,6-12H2,1-5H3,(H,21,24)
YAJFGLYUEXMIOF-UHFFFAOYSA-N
CSID:17004459, http://www.chemspider.com/Chemical-Structure.17004459.html (accessed 01:00, Mar 29, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.28 (Adapted Stein & Brown method) Melting Pt (deg C): 226.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-011 (Modified Grain method) Subcooled liquid VP: 4.95E-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): 6.461 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.651E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -16.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5079 Biowin2 (Non-Linear Model) : 0.4731 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0333 (months ) Biowin4 (Primary Survey Model) : 3.2998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1801 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6081 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): 6.6E-007 Pa (4.95E-009 mm Hg) Log Koa (Koawin est ): 19.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55 Octanol/air (Koa) model: 9.62E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.3583 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1526 Log Koc: 3.184 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 = 1.827 (BCF = 67.07) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 1.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.585E+014 hours (3.994E+013 days) Half-Life from Model Lake : 1.046E+016 hours (4.357E+014 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 1.57e-009 1.1 1000 Water 9.69 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.48 1.3e+004 0 Persistence Time: 2.78e+003 hr
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