Try beta.chemspider
N,N-Diethyl-1-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-3-piperidinecarboxamide
CCN(CC)C(=O)C1CCCN(C1)Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI=1S/C25H42N2O2/c1-9-27(10-2)23(29)19-12-11-13-26(17-19)16-18-14-20(24(3,4)5)22(28)21(15-18)25(6,7)8/h14-15,19,28H,9-13,16-17H2,1-8H3
JWUIMICFERHLDV-UHFFFAOYSA-N
CSID:2115215, http://www.chemspider.com/Chemical-Structure.2115215.html (accessed 23:06, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.06 (Adapted Stein & Brown method) Melting Pt (deg C): 209.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-011 (Modified Grain method) Subcooled liquid VP: 5.52E-009 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): 0.4167 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.768E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -12.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3087 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6326 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0902 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6178 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): 7.36E-007 Pa (5.52E-009 mm Hg) Log Koa (Koawin est ): 18.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08 Octanol/air (Koa) model: 3.42E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.6679 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.766 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.017E+006 Log Koc: 6.305 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 = 2.844 (BCF = 698.6) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 2.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.319E+011 hours (1.8E+010 days) Half-Life from Model Lake : 4.712E+012 hours (1.963E+011 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 8.24e-007 1.53 1000 Water 2.56 4.32e+003 1000 Soil 78.6 8.64e+003 1000 Sediment 18.8 3.89e+004 0 Persistence Time: 1e+004 hr
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