Try beta.chemspider
(3,4,5-Trimethoxyphenyl)(2,2,4-trimethyl-1(2H)-quinolinyl)methanone
CC1=CC(N(c2c1cccc2)C(=O)c3cc(c(c(c3)OC)OC)OC)(C)C
InChI=1S/C22H25NO4/c1-14-13-22(2,3)23(17-10-8-7-9-16(14)17)21(24)15-11-18(25-4)20(27-6)19(12-15)26-5/h7-13H,1-6H3
DXGWGJHXOGEAPN-UHFFFAOYSA-N
CSID:1068098, http://www.chemspider.com/Chemical-Structure.1068098.html (accessed 03:16, Apr 24, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.93 (Adapted Stein & Brown method) Melting Pt (deg C): 200.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-009 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 1.341 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.877E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -9.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9946 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9465 (months ) Biowin4 (Primary Survey Model) : 3.6009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4569 Biowin6 (MITI Non-Linear Model): 0.1231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6555 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): 1.56E-005 Pa (1.17E-007 mm Hg) Log Koa (Koawin est ): 13.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.192 Octanol/air (Koa) model: 23.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.874 Mackay model : 0.939 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.0017 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.683 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.148E+004 Log Koc: 4.060 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 = 2.509 (BCF = 322.7) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 3.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.938E+008 hours (1.224E+007 days) Half-Life from Model Lake : 3.205E+009 hours (1.335E+008 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.000192 0.814 1000 Water 8.3 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.76 1.3e+004 0 Persistence Time: 2.95e+003 hr
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