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4-(4-Hydroxy-4-phenyl-1-piperidinyl)-N,N-dimethyl-2,2-diphenylbutanamide
CN(C)C(=O)C(CCN1CCC(CC1)(c2ccccc2)O)(c3ccccc3)c4ccccc4
InChI=1S/C29H34N2O2/c1-30(2)27(32)29(25-14-8-4-9-15-25,26-16-10-5-11-17-26)20-23-31-21-18-28(33,19-22-31)24-12-6-3-7-13-24/h3-17,33H,18-23H2,1-2H3
YNPNRXMADRSSLH-UHFFFAOYSA-N
CSID:2936744, http://www.chemspider.com/Chemical-Structure.2936744.html (accessed 23:48, May 27, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.46 (Adapted Stein & Brown method) Melting Pt (deg C): 246.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-015 (Modified Grain method) Subcooled liquid VP: 1E-012 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): 0.2379 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.547E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -16.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5581 Biowin2 (Non-Linear Model) : 0.2980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5538 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8344 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1258 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8392 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): 1.33E-010 Pa (1E-012 mm Hg) Log Koa (Koawin est ): 20.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+004 Octanol/air (Koa) model: 2.03E+008 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 = 140.4060 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.914 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 : 1.43E+006 Log Koc: 6.155 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 = 2.765 (BCF = 582.7) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 9.35E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.317E+015 hours (5.489E+013 days) Half-Life from Model Lake : 1.437E+016 hours (5.988E+014 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 2.19e-006 1.83 1000 Water 3.58 4.32e+003 1000 Soil 91 8.64e+003 1000 Sediment 5.44 3.89e+004 0 Persistence Time: 8.58e+003 hr
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