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Ethyl 4-[(5-{[4-(2-methyl-2-propanyl)cyclohexyl]oxy}-5-oxopentanoyl)amino]benzoate
CCOC(=O)c1ccc(cc1)NC(=O)CCCC(=O)OC2CCC(CC2)C(C)(C)C
InChI=1S/C24H35NO5/c1-5-29-23(28)17-9-13-19(14-10-17)25-21(26)7-6-8-22(27)30-20-15-11-18(12-16-20)24(2,3)4/h9-10,13-14,18,20H,5-8,11-12,15-16H2,1-4H3,(H,25,26)
KZYAJFRVVJGADF-UHFFFAOYSA-N
CSID:4099106, http://www.chemspider.com/Chemical-Structure.4099106.html (accessed 00:00, Apr 30, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.38 (Adapted Stein & Brown method) Melting Pt (deg C): 210.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 9.95E-009 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): 0.008258 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.052E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -10.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9233 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2905 (weeks-months) Biowin4 (Primary Survey Model) : 3.7552 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6876 Biowin6 (MITI Non-Linear Model): 0.4042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7195 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): 1.33E-006 Pa (9.95E-009 mm Hg) Log Koa (Koawin est ): 16.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26 Octanol/air (Koa) model: 1.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.8338 E-12 cm3/molecule-sec Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9114 Log Koc: 3.960 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.339E-002 L/mol-sec Kb Half-Life at pH 8: 150.267 days Kb Half-Life at pH 7: 4.114 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.223 (BCF = 1.671e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 1.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.571E+008 hours (3.988E+007 days) Half-Life from Model Lake : 1.044E+010 hours (4.35E+008 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.000565 9.94 1000 Water 2.35 900 1000 Soil 44 1.8e+003 1000 Sediment 53.7 8.1e+003 0 Persistence Time: 3.73e+003 hr
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