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N-(5-Chloro-2-methoxyphenyl)-3-cyclohexylpropanamide
COc1ccc(cc1NC(=O)CCC2CCCCC2)Cl
InChI=1S/C16H22ClNO2/c1-20-15-9-8-13(17)11-14(15)18-16(19)10-7-12-5-3-2-4-6-12/h8-9,11-12H,2-7,10H2,1H3,(H,18,19)
UYUPRSAGRFEFCM-UHFFFAOYSA-N
CSID:1585166, http://www.chemspider.com/Chemical-Structure.1585166.html (accessed 00:48, May 12, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.68 (Adapted Stein & Brown method) Melting Pt (deg C): 176.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-008 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 1.815 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.67E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.755E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -7.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7664 Biowin2 (Non-Linear Model) : 0.8497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2265 (months ) Biowin4 (Primary Survey Model) : 3.5382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3951 Biowin6 (MITI Non-Linear Model): 0.1502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8305 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): 0.000157 Pa (1.18E-006 mm Hg) Log Koa (Koawin est ): 11.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0191 Octanol/air (Koa) model: 0.224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.408 Mackay model : 0.604 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4024 E-12 cm3/molecule-sec Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.260 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3486 Log Koc: 3.542 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 = 2.775 (BCF = 596.2) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 8.67E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+006 hours (4.839E+004 days) Half-Life from Model Lake : 1.267E+007 hours (5.279E+005 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.00699 10.5 1000 Water 7.77 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 7.86 1.3e+004 0 Persistence Time: 3.04e+003 hr
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