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2-(4-Chloro-2-methylphenoxy)-N-[2-(1-cyclohexen-1-yl)ethyl]propanamide
Cc1cc(ccc1OC(C)C(=O)NCCC2=CCCCC2)Cl
InChI=1S/C18H24ClNO2/c1-13-12-16(19)8-9-17(13)22-14(2)18(21)20-11-10-15-6-4-3-5-7-15/h6,8-9,12,14H,3-5,7,10-11H2,1-2H3,(H,20,21)
MESMGSXFCZLHGO-UHFFFAOYSA-N
CSID:2137982, http://www.chemspider.com/Chemical-Structure.2137982.html (accessed 06:20, May 11, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.78 (Adapted Stein & Brown method) Melting Pt (deg C): 190.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-009 (Modified Grain method) Subcooled liquid VP: 3.74E-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): 0.1 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.888E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -6.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8086 Biowin2 (Non-Linear Model) : 0.8743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0941 (months ) Biowin4 (Primary Survey Model) : 3.4321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2825 Biowin6 (MITI Non-Linear Model): 0.0866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3611 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): 4.99E-005 Pa (3.74E-007 mm Hg) Log Koa (Koawin est ): 12.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0602 Octanol/air (Koa) model: 1.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.685 Mackay model : 0.828 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.6212 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 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): 0.756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.561E+004 Log Koc: 4.659 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 = 3.773 (BCF = 5923) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 2.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.862E+005 hours (1.609E+004 days) Half-Life from Model Lake : 4.213E+006 hours (1.755E+005 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.00547 0.492 1000 Water 3.6 1.44e+003 1000 Soil 42.9 2.88e+003 1000 Sediment 53.4 1.3e+004 0 Persistence Time: 3.65e+003 hr
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