3-[(3-Methoxyphenyl)amino]-5,5-dimethyl-2-{[methyl(2-phenylethyl)amino]methyl}-2-cyclohexen-1-one
CC1(CC(=C(C(=O)C1)CN(C)CCc2ccccc2)Nc3cccc(c3)OC)C
InChI=1S/C25H32N2O2/c1-25(2)16-23(26-20-11-8-12-21(15-20)29-4)22(24(28)17-25)18-27(3)14-13-19-9-6-5-7-10-19/h5-12,15,26H,13-14,16-18H2,1-4H3
JYURELZDJNNIIV-UHFFFAOYSA-N
CSID:162618, http://www.chemspider.com/Chemical-Structure.162618.html (accessed 12:36, Sep 21, 2023)
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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.82 (Adapted Stein & Brown method) Melting Pt (deg C): 211.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-010 (Modified Grain method) Subcooled liquid VP: 3.12E-008 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): 3.179 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.264E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -11.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2592 Biowin2 (Non-Linear Model) : 0.0141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5964 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7228 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1594 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3335 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): 4.16E-006 Pa (3.12E-008 mm Hg) Log Koa (Koawin est ): 16.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.721 Octanol/air (Koa) model: 1.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 350.3584 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.981 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.73E+004 Log Koc: 4.828 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 = 2.941 (BCF = 872.4) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.696E+010 hours (1.957E+009 days) Half-Life from Model Lake : 5.123E+011 hours (2.135E+010 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 1.54e-006 0.612 1000 Water 3.31 4.32e+003 1000 Soil 88 8.64e+003 1000 Sediment 8.69 3.89e+004 0 Persistence Time: 8.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight