Try beta.chemspider
N-(3-Butoxypropyl)-1-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-4-piperidinecarboxamide
CCCCOCCCNC(=O)C1CCN(CC1)Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI=1S/C28H48N2O3/c1-8-9-16-33-17-10-13-29-26(32)22-11-14-30(15-12-22)20-21-18-23(27(2,3)4)25(31)24(19-21)28(5,6)7/h18-19,22,31H,8-17,20H2,1-7H3,(H,29,32)
XZTHPFQOBNBRON-UHFFFAOYSA-N
CSID:3101080, http://www.chemspider.com/Chemical-Structure.3101080.html (accessed 23:33, May 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.44 (Adapted Stein & Brown method) Melting Pt (deg C): 250.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-014 (Modified Grain method) Subcooled liquid VP: 2.07E-011 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): 0.06783 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1829 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 : 3.40E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.578E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -14.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0421 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7939 (months ) Biowin4 (Primary Survey Model) : 3.0926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0643 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0092 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): 2.76E-009 Pa (2.07E-011 mm Hg) Log Koa (Koawin est ): 20.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+003 Octanol/air (Koa) model: 8.45E+007 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 = 158.1334 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.8E+006 Log Koc: 6.255 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 = 3.227 (BCF = 1685) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 3.4E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.696E+013 hours (1.54E+012 days) Half-Life from Model Lake : 4.032E+014 hours (1.68E+013 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 7.24e-006 1.62 1000 Water 3.36 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 40 1.3e+004 0 Persistence Time: 4.64e+003 hr
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