Try beta.chemspider
(2-Methoxyphenyl)[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]methanone
COc1ccccc1C(=O)N2CCN(CC2)Cc3cc(c(c(c3)OC)OC)OC
InChI=1S/C22H28N2O5/c1-26-18-8-6-5-7-17(18)22(25)24-11-9-23(10-12-24)15-16-13-19(27-2)21(29-4)20(14-16)28-3/h5-8,13-14H,9-12,15H2,1-4H3
JVWUQMIEZOTMIL-UHFFFAOYSA-N
CSID:863009, http://www.chemspider.com/Chemical-Structure.863009.html (accessed 07:02, Jun 5, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.64 (Adapted Stein & Brown method) Melting Pt (deg C): 218.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-010 (Modified Grain method) Subcooled liquid VP: 1.39E-008 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): 127.5 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.001E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -15.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0894 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7727 (months ) Biowin4 (Primary Survey Model) : 3.4959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4176 Biowin6 (MITI Non-Linear Model): 0.1112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4728 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): 1.85E-006 Pa (1.39E-008 mm Hg) Log Koa (Koawin est ): 17.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62 Octanol/air (Koa) model: 8E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.7930 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.784 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.037E+005 Log Koc: 5.016 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 = 0.542 (BCF = 3.483) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 3.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.829E+014 hours (1.595E+013 days) Half-Life from Model Lake : 4.177E+015 hours (1.74E+014 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 2.47e-009 0.793 1000 Water 32.1 1.44e+003 1000 Soil 67.8 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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