3-[(2,4-Dimethoxyphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CC1(CC(=CC(=O)C1)Nc2ccc(cc2OC)OC)C
InChI=1S/C16H21NO3/c1-16(2)9-11(7-12(18)10-16)17-14-6-5-13(19-3)8-15(14)20-4/h5-8,17H,9-10H2,1-4H3
YKQSVVIOSDSRFH-UHFFFAOYSA-N
CSID:655219, http://www.chemspider.com/Chemical-Structure.655219.html (accessed 05:46, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.63 (Adapted Stein & Brown method) Melting Pt (deg C): 138.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-006 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 39.95 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.861 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 : 1.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.587E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -9.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4694 Biowin2 (Non-Linear Model) : 0.3804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1049 (months ) Biowin4 (Primary Survey Model) : 3.3207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3830 Biowin6 (MITI Non-Linear Model): 0.1380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7300 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): 0.00327 Pa (2.45E-005 mm Hg) Log Koa (Koawin est ): 12.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000918 Octanol/air (Koa) model: 0.412 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0321 Mackay model : 0.0684 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.9302 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 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): 0.0503 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 159.6 Log Koc: 2.203 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 = 1.671 (BCF = 46.9) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.552E+007 hours (2.313E+006 days) Half-Life from Model Lake : 6.056E+008 hours (2.523E+007 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 9.11e-005 0.982 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.314 1.3e+004 0 Persistence Time: 2.71e+003 hr
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