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4-(2-Methyl-2-propanyl)-N-[4-(1-piperidinyl)phenyl]benzamide
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)N3CCCCC3
InChI=1S/C22H28N2O/c1-22(2,3)18-9-7-17(8-10-18)21(25)23-19-11-13-20(14-12-19)24-15-5-4-6-16-24/h7-14H,4-6,15-16H2,1-3H3,(H,23,25)
GVLAQFKDHSOSFB-UHFFFAOYSA-N
CSID:594735, http://www.chemspider.com/Chemical-Structure.594735.html (accessed 18:41, Apr 25, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.41 (Adapted Stein & Brown method) Melting Pt (deg C): 209.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-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): 0.04198 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.672E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -8.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4083 Biowin2 (Non-Linear Model) : 0.0463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9345 (months ) Biowin4 (Primary Survey Model) : 3.1263 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0139 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7431 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 ): 14.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.558 Octanol/air (Koa) model: 164 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 = 106.6905 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.203 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 : 5.524E+004 Log Koc: 4.742 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 = 4.034 (BCF = 1.081e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 5.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.077E+007 hours (8.655E+005 days) Half-Life from Model Lake : 2.266E+008 hours (9.442E+006 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.00349 2.41 1000 Water 2.14 1.44e+003 1000 Soil 46.6 2.88e+003 1000 Sediment 51.3 1.3e+004 0 Persistence Time: 5.21e+003 hr
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