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Methyl 5-[(4-{3-chloro-4-[(1-ethoxy-1-oxo-2-propanyl)oxy]benzylidene}-2,5-dioxo-1-imidazolidinyl)methyl]-2-furoate
CCOC(=O)C(C)Oc1ccc(cc1Cl)C=C2C(=O)N(C(=O)N2)Cc3ccc(o3)C(=O)OC
InChI=1S/C22H21ClN2O8/c1-4-31-20(27)12(2)32-17-7-5-13(9-15(17)23)10-16-19(26)25(22(29)24-16)11-14-6-8-18(33-14)21(28)30-3/h5-10,12H,4,11H2,1-3H3,(H,24,29)
ZRFKEAQJAZBTJZ-UHFFFAOYSA-N
CSID:3739842, http://www.chemspider.com/Chemical-Structure.3739842.html (accessed 10:58, Apr 26, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.81 (Adapted Stein & Brown method) Melting Pt (deg C): 275.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-014 (Modified Grain method) Subcooled liquid VP: 9.57E-012 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): 0.6996 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.507E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -14.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8184 Biowin2 (Non-Linear Model) : 0.9903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1610 (months ) Biowin4 (Primary Survey Model) : 3.5294 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1739 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0189 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): 1.28E-009 Pa (9.57E-012 mm Hg) Log Koa (Koawin est ): 18.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35E+003 Octanol/air (Koa) model: 2.62E+005 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 = 68.0285 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.887 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 5531 Log Koc: 3.743 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.244E-001 L/mol-sec Kb Half-Life at pH 8: 35.752 days Kb Half-Life at pH 7: 357.518 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.147 (BCF = 140.4) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.112E+013 hours (4.632E+011 days) Half-Life from Model Lake : 1.213E+014 hours (5.054E+012 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 9.84e-005 2.93 1000 Water 8.89 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.87e+003 hr
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