- 2 of 2 defined stereocentres
4-[(1r,4s)-4-(4-Chlorophenyl)-4-hydroxy-1-oxido-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide
CN(C(=O)C(c1ccccc1)(c2ccccc2)CC[N@+]3(CC[C@](CC3)(O)c4ccc(cc4)Cl)[O-])C
InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/t28-,32-
KXVSBTJVTUVNPM-UKPNQBOSSA-N
CSID:16736800, http://www.chemspider.com/Chemical-Structure.16736800.html (accessed 12:40, Apr 20, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 790.27 (Adapted Stein & Brown method) Melting Pt (deg C): 348.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-024 (Modified Grain method) Subcooled liquid VP: 1.48E-020 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): 12.96 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028062 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 : 7.23E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.520E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -26.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4284 Biowin2 (Non-Linear Model) : 0.0400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4663 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8779 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2053 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7271 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): 1.97E-018 Pa (1.48E-020 mm Hg) Log Koa (Koawin est ): 28.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+012 Octanol/air (Koa) model: 9.98E+015 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 = 71.7557 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.789 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 : 3.494E+006 Log Koc: 6.543 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 = 0.500 (BCF = 3.162) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 7.23E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.8E+025 hours (7.5E+023 days) Half-Life from Model Lake : 1.964E+026 hours (8.182E+024 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 5.76e-008 3.58 1000 Water 21.2 4.32e+003 1000 Soil 78.7 8.64e+003 1000 Sediment 0.0954 3.89e+004 0 Persistence Time: 3.23e+003 hr
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