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N-Cyclohexyl-2-[2-(2-hydroxy-3,5-dimethylcyclohexyl)-6-oxotetrahydro-2H-pyran-4-yl]acetamide
CC1CC(C(C(C1)C2CC(CC(=O)O2)CC(=O)NC3CCCCC3)O)C
InChI=1S/C21H35NO4/c1-13-8-14(2)21(25)17(9-13)18-10-15(12-20(24)26-18)11-19(23)22-16-6-4-3-5-7-16/h13-18,21,25H,3-12H2,1-2H3,(H,22,23)
GZWODCBDYVQTID-UHFFFAOYSA-N
CSID:342207, http://www.chemspider.com/Chemical-Structure.342207.html (accessed 15:28, May 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.91 (Adapted Stein & Brown method) Melting Pt (deg C): 237.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-014 (Modified Grain method) Subcooled liquid VP: 4.37E-012 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): 7.178 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.494E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -12.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1166 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6374 (weeks-months) Biowin4 (Primary Survey Model) : 3.8842 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5711 Biowin6 (MITI Non-Linear Model): 0.1193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3643 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): 5.83E-010 Pa (4.37E-012 mm Hg) Log Koa (Koawin est ): 15.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.15E+003 Octanol/air (Koa) model: 750 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 = 66.4257 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.932 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 : 582.4 Log Koc: 2.765 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.862 (BCF = 72.85) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 1.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.546E+010 hours (2.727E+009 days) Half-Life from Model Lake : 7.141E+011 hours (2.975E+010 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.0313 3.86 1000 Water 13.1 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.638 8.1e+003 0 Persistence Time: 1.6e+003 hr
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