N-Cyclohexyl-2-(3,4-diethoxyphenyl)acetamide
CCOc1ccc(cc1OCC)CC(=O)NC2CCCCC2
InChI=1S/C18H27NO3/c1-3-21-16-11-10-14(12-17(16)22-4-2)13-18(20)19-15-8-6-5-7-9-15/h10-12,15H,3-9,13H2,1-2H3,(H,19,20)
IRNXROAMNDPMJS-UHFFFAOYSA-N
CSID:727699, http://www.chemspider.com/Chemical-Structure.727699.html (accessed 15:32, Jun 5, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
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): 451.24 (Adapted Stein & Brown method) Melting Pt (deg C): 187.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.22E-009 (Modified Grain method) Subcooled liquid VP: 4.58E-007 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): 5.244 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.066E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -9.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1308 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2789 (weeks-months) Biowin4 (Primary Survey Model) : 3.6982 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5003 Biowin6 (MITI Non-Linear Model): 0.3605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4516 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): 6.11E-005 Pa (4.58E-007 mm Hg) Log Koa (Koawin est ): 12.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0491 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.64 Mackay model : 0.797 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.8672 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2547 Log Koc: 3.406 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 = 2.309 (BCF = 203.9) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 2.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.609E+007 hours (1.92E+006 days) Half-Life from Model Lake : 5.028E+008 hours (2.095E+007 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 0.00055 3.06 1000 Water 11.1 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.12 8.1e+003 0 Persistence Time: 1.87e+003 hr
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