3-(Dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-1-propanone
CN(C)CC(CN(C)C)C(=O)c1ccc(cc1)OC
InChI=1S/C15H24N2O2/c1-16(2)10-13(11-17(3)4)15(18)12-6-8-14(19-5)9-7-12/h6-9,13H,10-11H2,1-5H3
CKCSYKNKPJUIIK-UHFFFAOYSA-N
CSID:114244, http://www.chemspider.com/Chemical-Structure.114244.html (accessed 04:22, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.10 (Adapted Stein & Brown method) Melting Pt (deg C): 105.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-005 (Modified Grain method) Subcooled liquid VP: 0.000214 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): 2.417e+004 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.466e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-013 atm-m3/mole Group Method: 3.62E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.980E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -10.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3499 Biowin2 (Non-Linear Model) : 0.0324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0247 (months ) Biowin4 (Primary Survey Model) : 2.9452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1520 Biowin6 (MITI Non-Linear Model): 0.0358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4210 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): 0.0285 Pa (0.000214 mm Hg) Log Koa (Koawin est ): 12.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000105 Octanol/air (Koa) model: 0.286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00378 Mackay model : 0.00834 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.4453 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 547.3 Log Koc: 2.738 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 = -0.712 (BCF = 0.1941) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 3.62E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.63E+008 hours (1.096E+007 days) Half-Life from Model Lake : 2.869E+009 hours (1.195E+008 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.79e-005 1.13 1000 Water 42.2 1.44e+003 1000 Soil 57.7 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.31e+003 hr
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