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N-[2-(1-Cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)propanamide
COc1ccc(cc1)CCC(=O)NCCC2=CCCCC2
InChI=1S/C18H25NO2/c1-21-17-10-7-16(8-11-17)9-12-18(20)19-14-13-15-5-3-2-4-6-15/h5,7-8,10-11H,2-4,6,9,12-14H2,1H3,(H,19,20)
DPPCKTKWWFYQEW-UHFFFAOYSA-N
CSID:784365, http://www.chemspider.com/Chemical-Structure.784365.html (accessed 10:05, May 13, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.08 (Adapted Stein & Brown method) Melting Pt (deg C): 179.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 7.29E-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): 1.275 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.280E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -7.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0074 Biowin2 (Non-Linear Model) : 0.9884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3769 (weeks-months) Biowin4 (Primary Survey Model) : 3.6471 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3899 Biowin6 (MITI Non-Linear Model): 0.2841 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6125 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): 9.72E-005 Pa (7.29E-007 mm Hg) Log Koa (Koawin est ): 12.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0309 Octanol/air (Koa) model: 0.652 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.527 Mackay model : 0.712 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.9153 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.951 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.224E+004 Log Koc: 4.508 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 = 2.958 (BCF = 906.9) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 5.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.916E+006 hours (7.984E+004 days) Half-Life from Model Lake : 2.09E+007 hours (8.71E+005 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.00569 0.479 1000 Water 10.7 900 1000 Soil 75.3 1.8e+003 1000 Sediment 14.1 8.1e+003 0 Persistence Time: 1.74e+003 hr
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