5,5-Dimethyl-3-[(4-methylphenyl)amino]-2-cyclohexen-1-one
Cc1ccc(cc1)NC2=CC(=O)CC(C2)(C)C
InChI=1S/C15H19NO/c1-11-4-6-12(7-5-11)16-13-8-14(17)10-15(2,3)9-13/h4-8,16H,9-10H2,1-3H3
AUTYGHSAKXEUSV-UHFFFAOYSA-N
CSID:651126, http://www.chemspider.com/Chemical-Structure.651126.html (accessed 21:40, Mar 28, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.92 (Adapted Stein & Brown method) Melting Pt (deg C): 113.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-005 (Modified Grain method) Subcooled liquid VP: 0.000174 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): 33.72 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.601 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 : 5.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.103E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -6.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2822 Biowin2 (Non-Linear Model) : 0.0229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2480 (months ) Biowin4 (Primary Survey Model) : 3.1643 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1784 Biowin6 (MITI Non-Linear Model): 0.0595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3940 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): 0.0232 Pa (0.000174 mm Hg) Log Koa (Koawin est ): 10.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000129 Octanol/air (Koa) model: 0.00313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00465 Mackay model : 0.0102 Octanol/air (Koa) model: 0.2 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.6996 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.262 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): 0.00744 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 499.7 Log Koc: 2.699 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 = 1.968 (BCF = 92.89) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 5.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.603E+005 hours (6680 days) Half-Life from Model Lake : 1.749E+006 hours (7.288E+004 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.0191 2.29 1000 Water 10.8 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.84 1.3e+004 0 Persistence Time: 2.31e+003 hr
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