Ethyl 2-cyclohexyl-3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propanoate
CCOC(=O)C(C1CCCCC1)C(=O)NCC2CCCO2
InChI=1S/C16H27NO4/c1-2-20-16(19)14(12-7-4-3-5-8-12)15(18)17-11-13-9-6-10-21-13/h12-14H,2-11H2,1H3,(H,17,18)
ZUNCIQPPBOWVCU-UHFFFAOYSA-N
CSID:2172475, http://www.chemspider.com/Chemical-Structure.2172475.html (accessed 05:04, Apr 19, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.42 (Adapted Stein & Brown method) Melting Pt (deg C): 165.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.38E-008 (Modified Grain method) Subcooled liquid VP: 1.78E-006 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): 85.35 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6893.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.925E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -10.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6429 Biowin2 (Non-Linear Model) : 0.8935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6193 (weeks-months) Biowin4 (Primary Survey Model) : 3.8433 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5305 Biowin6 (MITI Non-Linear Model): 0.3958 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8918 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): 0.000237 Pa (1.78E-006 mm Hg) Log Koa (Koawin est ): 13.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0126 Octanol/air (Koa) model: 7.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.313 Mackay model : 0.503 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.3595 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.549 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 353.8 Log Koc: 2.549 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.259 (BCF = 18.17) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 2.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.543E+009 hours (1.476E+008 days) Half-Life from Model Lake : 3.865E+010 hours (1.61E+009 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 3.69e-006 5.1 1000 Water 15.7 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.138 8.1e+003 0 Persistence Time: 1.66e+003 hr
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