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2-[(Methylcarbamoyl)amino]-2-oxo-1-phenylethyl 3-ethoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzoate
CCOc1cc(ccc1OCC(=O)N2CCOCC2)C(=O)OC(c3ccccc3)C(=O)NC(=O)NC
InChI=1S/C25H29N3O8/c1-3-34-20-15-18(9-10-19(20)35-16-21(29)28-11-13-33-14-12-28)24(31)36-22(17-7-5-4-6-8-17)23(30)27-25(32)26-2/h4-10,15,22H,3,11-14,16H2,1-2H3,(H2,26,27,30,32)
VODVRICNIHVYBJ-UHFFFAOYSA-N
CSID:4041865, http://www.chemspider.com/Chemical-Structure.4041865.html (accessed 17:11, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.18 (Adapted Stein & Brown method) Melting Pt (deg C): 322.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-018 (Modified Grain method) Subcooled liquid VP: 1.89E-014 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): 13.53 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.051E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -21.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9386 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0784 (months ) Biowin4 (Primary Survey Model) : 3.7108 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3229 Biowin6 (MITI Non-Linear Model): 0.0494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5605 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): 2.52E-012 Pa (1.89E-014 mm Hg) Log Koa (Koawin est ): 23.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+006 Octanol/air (Koa) model: 5.98E+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 = 92.7360 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.384 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 : 1289 Log Koc: 3.110 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.278E-002 L/mol-sec Kb Half-Life at pH 8: 244.727 days Kb Half-Life at pH 7: 6.700 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.857 (BCF = 7.195) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 1.05E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.246E+020 hours (5.193E+018 days) Half-Life from Model Lake : 1.36E+021 hours (5.665E+019 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 9.23e-009 2.77 1000 Water 22.7 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.91e+003 hr
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