3-[3-(Ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]propanoic acid
CCOC(=O)c1cc(n(c1C)CCC(=O)O)c2ccccc2
InChI=1S/C17H19NO4/c1-3-22-17(21)14-11-15(13-7-5-4-6-8-13)18(12(14)2)10-9-16(19)20/h4-8,11H,3,9-10H2,1-2H3,(H,19,20)
DRQOUNYZSAKEJG-UHFFFAOYSA-N
CSID:3412149, http://www.chemspider.com/Chemical-Structure.3412149.html (accessed 09:39, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.66 (Adapted Stein & Brown method) Melting Pt (deg C): 190.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-009 (Modified Grain method) Subcooled liquid VP: 3.99E-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): 16.72 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.745E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -10.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0337 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9852 (weeks ) Biowin4 (Primary Survey Model) : 3.9639 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5800 Biowin6 (MITI Non-Linear Model): 0.4361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4669 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.32E-005 Pa (3.99E-007 mm Hg) Log Koa (Koawin est ): 14.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0564 Octanol/air (Koa) model: 27.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.671 Mackay model : 0.819 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.6590 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.116 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1473 Log Koc: 3.168 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 = 0.500 (BCF = 3.162) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 1.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.312E+008 hours (3.047E+007 days) Half-Life from Model Lake : 7.977E+009 hours (3.324E+008 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 9.17e-005 4.23 1000 Water 15.9 360 1000 Soil 82.8 720 1000 Sediment 1.34 3.24e+003 0 Persistence Time: 791 hr
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