3,4-Dimethyl-N-[4-(1-piperidinylmethyl)phenyl]benzamide
Cc1ccc(cc1C)C(=O)Nc2ccc(cc2)CN3CCCCC3
InChI=1S/C21H26N2O/c1-16-6-9-19(14-17(16)2)21(24)22-20-10-7-18(8-11-20)15-23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24)
VKXMCQPHXSDYHY-UHFFFAOYSA-N
CSID:807457, http://www.chemspider.com/Chemical-Structure.807457.html (accessed 13:04, Mar 28, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.40 (Adapted Stein & Brown method) Melting Pt (deg C): 209.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-010 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 0.582 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.237E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -10.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7083 Biowin2 (Non-Linear Model) : 0.5131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0279 (months ) Biowin4 (Primary Survey Model) : 3.1629 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0220 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8256 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): 5.37E-006 Pa (4.03E-008 mm Hg) Log Koa (Koawin est ): 15.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.558 Octanol/air (Koa) model: 581 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.3809 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.057 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.814E+004 Log Koc: 4.449 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 = 3.080 (BCF = 1202) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 8.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.252E+009 hours (5.215E+007 days) Half-Life from Model Lake : 1.365E+010 hours (5.689E+008 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.000105 2.11 1000 Water 6.5 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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