Try beta.chemspider
{1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-4-piperidinyl}(3-methyl-1-piperidinyl)methanone
CC1CCCN(C1)C(=O)C2CCN(CC2)Cc3cc(c(c(c3)C(C)(C)C)O)C(C)(C)C
InChI=1S/C27H44N2O2/c1-19-9-8-12-29(17-19)25(31)21-10-13-28(14-11-21)18-20-15-22(26(2,3)4)24(30)23(16-20)27(5,6)7/h15-16,19,21,30H,8-14,17-18H2,1-7H3
IDQQGGWOIKRGKY-UHFFFAOYSA-N
CSID:2884888, http://www.chemspider.com/Chemical-Structure.2884888.html (accessed 04:55, Jul 6, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.37 (Adapted Stein & Brown method) Melting Pt (deg C): 222.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-012 (Modified Grain method) Subcooled liquid VP: 9.8E-010 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): 0.0599 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6139 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 : 2.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.185E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -13.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2963 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5750 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8795 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1756 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0308 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): 1.31E-007 Pa (9.8E-010 mm Hg) Log Koa (Koawin est ): 19.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23 Octanol/air (Koa) model: 2.7E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.8985 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.694E+006 Log Koc: 6.826 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 = 3.457 (BCF = 2867) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 2.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.718E+011 hours (2.382E+010 days) Half-Life from Model Lake : 6.238E+012 hours (2.599E+011 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 2.97e-006 1.66 1000 Water 1.22 4.32e+003 1000 Soil 61 8.64e+003 1000 Sediment 37.8 3.89e+004 0 Persistence Time: 1.29e+004 hr
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