Try beta.chemspider
1-(3,4-Dimethoxyphenyl)-2,3-di(4-morpholinyl)-3-phenyl-1-propanone
COc1ccc(cc1OC)C(=O)C(C(c2ccccc2)N3CCOCC3)N4CCOCC4
InChI=1S/C25H32N2O5/c1-29-21-9-8-20(18-22(21)30-2)25(28)24(27-12-16-32-17-13-27)23(19-6-4-3-5-7-19)26-10-14-31-15-11-26/h3-9,18,23-24H,10-17H2,1-2H3
FWYHFYITVBULFA-UHFFFAOYSA-N
CSID:3550423, http://www.chemspider.com/Chemical-Structure.3550423.html (accessed 18:35, May 16, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.93 (Adapted Stein & Brown method) Melting Pt (deg C): 225.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-011 (Modified Grain method) Subcooled liquid VP: 5.36E-009 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): 535.4 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.092E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -16.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1687 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5820 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7536 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0930 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6613 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): 7.15E-007 Pa (5.36E-009 mm Hg) Log Koa (Koawin est ): 18.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.2 Octanol/air (Koa) model: 4.18E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 391.8874 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.651 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1501 Log Koc: 3.176 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 = -0.177 (BCF = 0.6659) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 8.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.451E+015 hours (6.045E+013 days) Half-Life from Model Lake : 1.583E+016 hours (6.595E+014 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 1.15e-009 0.655 1000 Water 29.9 4.32e+003 1000 Soil 70 8.64e+003 1000 Sediment 0.0951 3.89e+004 0 Persistence Time: 2.48e+003 hr
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