Try beta.chemspider
[4-(3-Methoxybenzyl)-1-piperazinyl][2-(4-methoxyphenyl)-3-methyl-4-quinolinyl]methanone
Cc1c(c2ccccc2nc1c3ccc(cc3)OC)C(=O)N4CCN(CC4)Cc5cccc(c5)OC
InChI=1S/C30H31N3O3/c1-21-28(26-9-4-5-10-27(26)31-29(21)23-11-13-24(35-2)14-12-23)30(34)33-17-15-32(16-18-33)20-22-7-6-8-25(19-22)36-3/h4-14,19H,15-18,20H2,1-3H3
NOLHRFBMENQCCB-UHFFFAOYSA-N
CSID:2238026, http://www.chemspider.com/Chemical-Structure.2238026.html (accessed 06:27, Apr 30, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.50 (Adapted Stein & Brown method) Melting Pt (deg C): 282.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-015 (Modified Grain method) Subcooled liquid VP: 3.47E-012 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): 0.1016 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.031E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -18.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8416 Biowin2 (Non-Linear Model) : 0.8471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6348 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1560 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1242 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6141 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): 4.63E-010 Pa (3.47E-012 mm Hg) Log Koa (Koawin est ): 23.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E+003 Octanol/air (Koa) model: 2.77E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.3965 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.193E+006 Log Koc: 6.857 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 = 2.876 (BCF = 751) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 9.48E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.355E+017 hours (5.647E+015 days) Half-Life from Model Lake : 1.479E+018 hours (6.161E+016 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 7.69e-009 1.25 1000 Water 3.42 4.32e+003 1000 Soil 89.3 8.64e+003 1000 Sediment 7.28 3.89e+004 0 Persistence Time: 8.77e+003 hr
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