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Methyl 4-({[3-cyclopentyl-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoate
COc1cccc(c1)N2C(=O)C(N(C2=O)C3CCCC3)CC(=O)Nc4ccc(cc4)C(=O)OC
InChI=1S/C25H27N3O6/c1-33-20-9-5-8-19(14-20)28-23(30)21(27(25(28)32)18-6-3-4-7-18)15-22(29)26-17-12-10-16(11-13-17)24(31)34-2/h5,8-14,18,21H,3-4,6-7,15H2,1-2H3,(H,26,29)
VZRDZQDMGWEZSL-UHFFFAOYSA-N
CSID:17520645, http://www.chemspider.com/Chemical-Structure.17520645.html (accessed 16:19, May 10, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.23 (Adapted Stein & Brown method) Melting Pt (deg C): 309.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-017 (Modified Grain method) Subcooled liquid VP: 1.07E-013 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): 14.39 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.946E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -16.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0422 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1983 (months ) Biowin4 (Primary Survey Model) : 3.6876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2126 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6797 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): 1.43E-011 Pa (1.07E-013 mm Hg) Log Koa (Koawin est ): 18.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+005 Octanol/air (Koa) model: 1.01E+006 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 = 171.9138 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.747 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1366 Log Koc: 3.136 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 = 1.028 (BCF = 10.68) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.226E+015 hours (5.11E+013 days) Half-Life from Model Lake : 1.338E+016 hours (5.575E+014 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.000132 1.49 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.13e+003 hr
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