Ethyl N-(2-furoyl)glycyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]glycinate
CCOC(=O)CN(C(c1ccccc1C)C(=O)NC2CCCCC2)C(=O)CNC(=O)c3ccco3
InChI=1S/C26H33N3O6/c1-3-34-23(31)17-29(22(30)16-27-25(32)21-14-9-15-35-21)24(20-13-8-7-10-18(20)2)26(33)28-19-11-5-4-6-12-19/h7-10,13-15,19,24H,3-6,11-12,16-17H2,1-2H3,(H,27,32)(H,28,33)
QFQNNJQMSTZGAT-UHFFFAOYSA-N
CSID:2462878, http://www.chemspider.com/Chemical-Structure.2462878.html (accessed 19:13, Mar 28, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.70 (Adapted Stein & Brown method) Melting Pt (deg C): 310.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-017 (Modified Grain method) Subcooled liquid VP: 9.76E-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): 0.4156 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 787.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.477E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -15.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3766 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0333 (months ) Biowin4 (Primary Survey Model) : 3.9268 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3461 Biowin6 (MITI Non-Linear Model): 0.0718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2646 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): 1.3E-011 Pa (9.76E-014 mm Hg) Log Koa (Koawin est ): 19.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E+005 Octanol/air (Koa) model: 6.4E+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 = 99.9661 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.284 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.923E+004 Log Koc: 4.284 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.313 (BCF = 205.5) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 7.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.687E+014 hours (7.031E+012 days) Half-Life from Model Lake : 1.841E+015 hours (7.67E+013 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.000779 2.57 1000 Water 8.66 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.08 1.3e+004 0 Persistence Time: 2.88e+003 hr
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