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2-(Dimethylamino)-2-(4-methylbenzyl)-1-[4-(4-morpholinyl)phenyl]-1-butanone
CN(C)C(CC1C=CC(C)=CC=1)(CC)C(=O)C1C=CC(=CC=1)N1CCOCC1
InChI=1S/C24H32N2O2/c1-5-24(25(3)4,18-20-8-6-19(2)7-9-20)23(27)21-10-12-22(13-11-21)26-14-16-28-17-15-26/h6-13H,5,14-18H2,1-4H3
PUBNJSZGANKUGX-UHFFFAOYSA-N
CSID:10755993, http://www.chemspider.com/Chemical-Structure.10755993.html (accessed 06:21, May 11, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.06 (Adapted Stein & Brown method) Melting Pt (deg C): 198.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-009 (Modified Grain method) Subcooled liquid VP: 1.65E-007 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): 2.004 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.171E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -10.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2593 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4557 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4003 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2217 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.2468 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): 2.2E-005 Pa (1.65E-007 mm Hg) Log Koa (Koawin est ): 15.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.831 Mackay model : 0.916 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.7367 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.488 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7403 Log Koc: 3.869 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 = 2.348 (BCF = 222.9) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 2.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.191E+008 hours (2.163E+007 days) Half-Life from Model Lake : 5.663E+009 hours (2.36E+008 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 2.51e-005 0.883 1000 Water 2.82 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 15.3 3.89e+004 0 Persistence Time: 9.58e+003 hr
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