2-{[2-(Cyclopropylcarbamoyl)phenyl]amino}-2-oxoethyl 1-{2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}cyclopentanecarboxylate
CC(C)(C)NC(=O)CC1(CCCC1)C(=O)OCC(=O)Nc2ccccc2C(=O)NC3CC3
InChI=1S/C24H33N3O5/c1-23(2,3)27-19(28)14-24(12-6-7-13-24)22(31)32-15-20(29)26-18-9-5-4-8-17(18)21(30)25-16-10-11-16/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)
PWYHNOQXSXMEHI-UHFFFAOYSA-N
CSID:11790108, http://www.chemspider.com/Chemical-Structure.11790108.html (accessed 14:55, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.60 (Adapted Stein & Brown method) Melting Pt (deg C): 305.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-016 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 0.8729 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 406.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.892E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -17.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9732 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7723 (months ) Biowin4 (Primary Survey Model) : 3.7462 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5152 Biowin6 (MITI Non-Linear Model): 0.1558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6132 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): 2.43E-011 Pa (1.82E-013 mm Hg) Log Koa (Koawin est ): 21.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+005 Octanol/air (Koa) model: 2.48E+008 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 = 28.7176 E-12 cm3/molecule-sec Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.469 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 : 611 Log Koc: 2.786 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.246E-001 L/mol-sec Kb Half-Life at pH 8: 64.370 days Kb Half-Life at pH 7: 1.762 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.251 (BCF = 178.2) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.64E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.519E+015 hours (3.133E+014 days) Half-Life from Model Lake : 8.202E+016 hours (3.418E+015 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 8.83e-006 8.94 1000 Water 8.71 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.72 1.3e+004 0 Persistence Time: 2.89e+003 hr
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