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Methyl 1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylate
Cc1ccc(cc1C)c2cc(c(n2c3ccc(cc3)Br)C)C(=O)OC
InChI=1S/C21H20BrNO2/c1-13-5-6-16(11-14(13)2)20-12-19(21(24)25-4)15(3)23(20)18-9-7-17(22)8-10-18/h5-12H,1-4H3
SWWPJUJWQOOATC-UHFFFAOYSA-N
CSID:3902672, http://www.chemspider.com/Chemical-Structure.3902672.html (accessed 08:29, May 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.50 (Adapted Stein & Brown method) Melting Pt (deg C): 203.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 8.03E-008 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): 0.005148 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.74E-012 atm-m3/mole Group Method: 1.81E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.049E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -9.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7858 Biowin2 (Non-Linear Model) : 0.8154 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0986 (months ) Biowin4 (Primary Survey Model) : 3.1429 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2282 Biowin6 (MITI Non-Linear Model): 0.0422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9504 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): 1.07E-005 Pa (8.03E-008 mm Hg) Log Koa (Koawin est ): 16.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.28 Octanol/air (Koa) model: 4.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.2490 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.998 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.482E+005 Log Koc: 5.651 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 = 4.516 (BCF = 3.28e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 1.81E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.456E+006 hours (2.69E+005 days) Half-Life from Model Lake : 7.043E+007 hours (2.934E+006 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.00545 4 1000 Water 1.44 1.44e+003 1000 Soil 42 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 5.75e+003 hr
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