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- Double-bond stereo
Methyl (4Z)-1-(2-furylmethyl)-4-({1-[2-(methoxycarbonyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
Cc1cc(c(n1c2ccccc2C(=O)OC)C)/C=C\3/C(=C(N(C3=O)Cc4ccco4)C)C(=O)OC
InChI=1S/C27H26N2O6/c1-16-13-19(17(2)29(16)23-11-7-6-10-21(23)26(31)33-4)14-22-24(27(32)34-5)18(3)28(25(22)30)15-20-9-8-12-35-20/h6-14H,15H2,1-5H3/b22-14-
COJOPFLITSESFD-HMAPJEAMSA-N
CSID:1036864, http://www.chemspider.com/Chemical-Structure.1036864.html (accessed 05:56, Apr 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.89 (Adapted Stein & Brown method) Melting Pt (deg C): 258.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-013 (Modified Grain method) Subcooled liquid VP: 7.88E-011 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): 0.1438 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.552E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -18.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1895 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2271 (months ) Biowin4 (Primary Survey Model) : 3.6894 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2149 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2146 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): 1.05E-008 Pa (7.88E-011 mm Hg) Log Koa (Koawin est ): 22.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 286 Octanol/air (Koa) model: 1.97E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.6201 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.357E+005 Log Koc: 5.867 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E-002 L/mol-sec Kb Half-Life at pH 8: 190.794 days Kb Half-Life at pH 7: 5.224 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.780 (BCF = 603.1) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 1.01E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+017 hours (5.261E+015 days) Half-Life from Model Lake : 1.378E+018 hours (5.74E+016 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 8.85e-010 0.309 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.89 1.3e+004 0 Persistence Time: 3.1e+003 hr
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