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2-{1-[3-Chloro-4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl 5-methyl-2-pyrazinecarboxylate
Cc1cc(c(n1c2ccc(c(c2)Cl)OC(F)F)C)C(=O)COC(=O)c3cnc(cn3)C
InChI=1S/C21H18ClF2N3O4/c1-11-8-26-17(9-25-11)20(29)30-10-18(28)15-6-12(2)27(13(15)3)14-4-5-19(16(22)7-14)31-21(23)24/h4-9,21H,10H2,1-3H3
PGWZVTCFKIXIMN-UHFFFAOYSA-N
CSID:4042546, http://www.chemspider.com/Chemical-Structure.4042546.html (accessed 19:10, May 21, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.49 (Adapted Stein & Brown method) Melting Pt (deg C): 221.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-011 (Modified Grain method) Subcooled liquid VP: 8.79E-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): 0.5827 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.029E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -14.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8279 Biowin2 (Non-Linear Model) : 0.9013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8335 (months ) Biowin4 (Primary Survey Model) : 3.1117 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2439 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4360 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): 1.17E-006 Pa (8.79E-009 mm Hg) Log Koa (Koawin est ): 18.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56 Octanol/air (Koa) model: 2.32E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.6919 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.830 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.81E+004 Log Koc: 4.258 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.533 (BCF = 34.16) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.908E+013 hours (2.045E+012 days) Half-Life from Model Lake : 5.354E+014 hours (2.231E+013 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 1.75e-008 1.66 1000 Water 8.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
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