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Ethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CCOC(=O)c1c([nH]cc1c2ccccc2)C
InChI=1S/C14H15NO2/c1-3-17-14(16)13-10(2)15-9-12(13)11-7-5-4-6-8-11/h4-9,15H,3H2,1-2H3
ITWKYSAIWTTWLJ-UHFFFAOYSA-N
CSID:200698, http://www.chemspider.com/Chemical-Structure.200698.html (accessed 23:21, Jul 6, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.21 (Adapted Stein & Brown method) Melting Pt (deg C): 124.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-006 (Modified Grain method) Subcooled liquid VP: 4.6E-005 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): 30.49 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-009 atm-m3/mole Group Method: 3.88E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.660E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -6.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9953 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7799 (weeks ) Biowin4 (Primary Survey Model) : 3.6823 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5144 Biowin6 (MITI Non-Linear Model): 0.4575 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2282 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): 0.00613 Pa (4.6E-005 mm Hg) Log Koa (Koawin est ): 10.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000489 Octanol/air (Koa) model: 0.00302 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0174 Mackay model : 0.0377 Octanol/air (Koa) model: 0.195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.9124 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.586 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0275 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4943 Log Koc: 3.694 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 = 2.008 (BCF = 101.8) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 3.88E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.285E+005 hours (9520 days) Half-Life from Model Lake : 2.493E+006 hours (1.039E+005 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.056 3.17 1000 Water 17.6 360 1000 Soil 81.5 720 1000 Sediment 0.815 3.24e+003 0 Persistence Time: 699 hr
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