3-[(4-Methoxyphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CC1(CC(=CC(=O)C1)Nc2ccc(cc2)OC)C
InChI=1S/C15H19NO2/c1-15(2)9-12(8-13(17)10-15)16-11-4-6-14(18-3)7-5-11/h4-8,16H,9-10H2,1-3H3
NRCVKUDLIIDNJU-UHFFFAOYSA-N
CSID:608642, http://www.chemspider.com/Chemical-Structure.608642.html (accessed 12:55, Apr 18, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.97 (Adapted Stein & Brown method) Melting Pt (deg C): 124.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.28E-006 (Modified Grain method) Subcooled liquid VP: 9.01E-005 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): 69.03 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.339E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -7.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3518 Biowin2 (Non-Linear Model) : 0.0903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2294 (months ) Biowin4 (Primary Survey Model) : 3.2869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2849 Biowin6 (MITI Non-Linear Model): 0.1009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9238 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): 0.012 Pa (9.01E-005 mm Hg) Log Koa (Koawin est ): 10.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00025 Octanol/air (Koa) model: 0.0203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00894 Mackay model : 0.0196 Octanol/air (Koa) model: 0.619 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.0001 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.475 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 219.6 Log Koc: 2.342 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 = 1.609 (BCF = 40.63) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 2.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.098E+006 hours (1.291E+005 days) Half-Life from Model Lake : 3.38E+007 hours (1.408E+006 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.00149 2.63 1000 Water 10.8 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.271 1.3e+004 0 Persistence Time: 2.64e+003 hr
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