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4-[(4-Chlorobenzyl)oxy]-3-methoxy-N-[2-(4-methyl-1-piperidinyl)phenyl]benzamide
CC1CCN(CC1)c2ccccc2NC(=O)c3ccc(c(c3)OC)OCc4ccc(cc4)Cl
InChI=1S/C27H29ClN2O3/c1-19-13-15-30(16-14-19)24-6-4-3-5-23(24)29-27(31)21-9-12-25(26(17-21)32-2)33-18-20-7-10-22(28)11-8-20/h3-12,17,19H,13-16,18H2,1-2H3,(H,29,31)
ASYRVHNBJOVHSG-UHFFFAOYSA-N
CSID:12803154, http://www.chemspider.com/Chemical-Structure.12803154.html (accessed 05:00, Jun 13, 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) = 6.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.99 (Adapted Stein & Brown method) Melting Pt (deg C): 267.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-014 (Modified Grain method) Subcooled liquid VP: 2.65E-011 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): 0.001381 log Kow used: 6.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00018988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.574E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.95 (KowWin est) Log Kaw used: -12.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6125 Biowin2 (Non-Linear Model) : 0.3442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5397 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0832 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1059 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5097 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): 3.53E-009 Pa (2.65E-011 mm Hg) Log Koa (Koawin est ): 19.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 849 Octanol/air (Koa) model: 9.62E+006 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 = 129.1167 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 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 : 4.313E+005 Log Koc: 5.635 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 = 4.654 (BCF = 4.509e+004) log Kow used: 6.95 (estimated) Volatilization from Water: Henry LC: 5.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.267E+011 hours (9.444E+009 days) Half-Life from Model Lake : 2.473E+012 hours (1.03E+011 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.00031 1.99 1000 Water 0.674 4.32e+003 1000 Soil 53.2 8.64e+003 1000 Sediment 46.1 3.89e+004 0 Persistence Time: 1.45e+004 hr
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