Try beta.chemspider
(4-Phenyl-1-piperazinyl)[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]methanone
COc1cc(cc(c1OC)OC)CN2CCCC(C2)C(=O)N3CCN(CC3)c4ccccc4
InChI=1S/C26H35N3O4/c1-31-23-16-20(17-24(32-2)25(23)33-3)18-27-11-7-8-21(19-27)26(30)29-14-12-28(13-15-29)22-9-5-4-6-10-22/h4-6,9-10,16-17,21H,7-8,11-15,18-19H2,1-3H3
QPZVFGVBNYSKDW-UHFFFAOYSA-N
CSID:12550308, http://www.chemspider.com/Chemical-Structure.12550308.html (accessed 05:05, May 17, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.73 (Adapted Stein & Brown method) Melting Pt (deg C): 242.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-012 (Modified Grain method) Subcooled liquid VP: 6.08E-010 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): 4.328 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.668E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -16.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8551 Biowin2 (Non-Linear Model) : 0.9663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4806 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0590 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0787 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9640 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): 8.11E-008 Pa (6.08E-010 mm Hg) Log Koa (Koawin est ): 19.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37 Octanol/air (Koa) model: 1.67E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 375.6183 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.502 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.831E+005 Log Koc: 5.452 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 = 1.567 (BCF = 36.89) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 3.14E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.971E+015 hours (1.655E+014 days) Half-Life from Model Lake : 4.332E+016 hours (1.805E+015 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 1.61e-009 0.684 1000 Water 7.26 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 0.176 3.89e+004 0 Persistence Time: 6.31e+003 hr
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