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N-[4-(Methoxymethyl)-1-(2-phenylethyl)-4-piperidinyl]-N-phenylpropanamide
CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCc3ccccc3)COC
InChI=1S/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3
GARXJOUQUSNOGK-UHFFFAOYSA-N
CSID:111042, http://www.chemspider.com/Chemical-Structure.111042.html (accessed 15:36, May 23, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.28 (Adapted Stein & Brown method) Melting Pt (deg C): 208.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-010 (Modified Grain method) Subcooled liquid VP: 4.83E-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): 3.569 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.758E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -11.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3508 Biowin2 (Non-Linear Model) : 0.0520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7976 (months ) Biowin4 (Primary Survey Model) : 2.9942 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0546 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5991 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): 6.44E-006 Pa (4.83E-008 mm Hg) Log Koa (Koawin est ): 14.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.466 Octanol/air (Koa) model: 160 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.3569 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.000 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.539E+004 Log Koc: 4.549 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 = 2.053 (BCF = 113) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 1.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.987E+009 hours (3.328E+008 days) Half-Life from Model Lake : 8.713E+010 hours (3.63E+009 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 1.79e-005 2 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.955 1.3e+004 0 Persistence Time: 2.84e+003 hr
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