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Methyl 4-(4-chlorophenyl)-3-(4-morpholinyl)-1H-pyrrole-2-carboxylate
COC(=O)c1c(c(c[nH]1)c2ccc(cc2)Cl)N3CCOCC3
InChI=1S/C16H17ClN2O3/c1-21-16(20)14-15(19-6-8-22-9-7-19)13(10-18-14)11-2-4-12(17)5-3-11/h2-5,10,18H,6-9H2,1H3
JABTZFPCSIXMOO-UHFFFAOYSA-N
CSID:143551, http://www.chemspider.com/Chemical-Structure.143551.html (accessed 06:19, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.94 (Adapted Stein & Brown method) Melting Pt (deg C): 187.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-008 (Modified Grain method) Subcooled liquid VP: 5.53E-007 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): 30.13 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1048.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.555E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -10.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0340 Biowin2 (Non-Linear Model) : 0.0059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1604 (months ) Biowin4 (Primary Survey Model) : 3.1508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1448 Biowin6 (MITI Non-Linear Model): 0.0201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7632 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): 7.37E-005 Pa (5.53E-007 mm Hg) Log Koa (Koawin est ): 13.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0407 Octanol/air (Koa) model: 13.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.595 Mackay model : 0.765 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.1349 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 519.6 Log Koc: 2.716 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.543 (BCF = 34.93) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 3.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.897E+009 hours (1.207E+008 days) Half-Life from Model Lake : 3.16E+010 hours (1.317E+009 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 5.64e-006 1.71 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.227 1.3e+004 0 Persistence Time: 2.64e+003 hr
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