Try beta.chemspider
N-(1-Benzyl-4-piperidinyl)-2-methylbenzamide
Cc1ccccc1C(=O)NC2CCN(CC2)Cc3ccccc3
InChI=1S/C20H24N2O/c1-16-7-5-6-10-19(16)20(23)21-18-11-13-22(14-12-18)15-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3,(H,21,23)
FTWWZLHLUCYAEG-UHFFFAOYSA-N
CSID:612357, http://www.chemspider.com/Chemical-Structure.612357.html (accessed 22:54, Jun 15, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.44 (Adapted Stein & Brown method) Melting Pt (deg C): 202.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-009 (Modified Grain method) Subcooled liquid VP: 9.59E-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): 4.616 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.125E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -11.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7884 Biowin2 (Non-Linear Model) : 0.8136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1557 (months ) Biowin4 (Primary Survey Model) : 3.2565 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0126 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2670 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): 1.28E-005 Pa (9.59E-008 mm Hg) Log Koa (Koawin est ): 14.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.235 Octanol/air (Koa) model: 241 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.0353 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.81E+004 Log Koc: 4.893 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 = 2.344 (BCF = 220.5) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 2.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.632E+009 hours (1.93E+008 days) Half-Life from Model Lake : 5.053E+010 hours (2.105E+009 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 1.39e-005 2.04 1000 Water 8.56 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.27 1.3e+004 0 Persistence Time: 2.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight