Try beta.chemspider
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-4-piperidinol
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CN2CCC(CC2)O
InChI=1S/C20H33NO2/c1-19(2,3)16-11-14(12-17(18(16)23)20(4,5)6)13-21-9-7-15(22)8-10-21/h11-12,15,22-23H,7-10,13H2,1-6H3
BYWITTZEBMRPSI-UHFFFAOYSA-N
CSID:592791, http://www.chemspider.com/Chemical-Structure.592791.html (accessed 07:38, Apr 28, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.02 (Adapted Stein & Brown method) Melting Pt (deg C): 174.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-009 (Modified Grain method) Subcooled liquid VP: 5.09E-008 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): 125.1 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1136.6 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 : 7.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.805E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -11.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2969 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0304 (months ) Biowin4 (Primary Survey Model) : 2.9610 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0920 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8100 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): 6.79E-006 Pa (5.09E-008 mm Hg) Log Koa (Koawin est ): 15.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.442 Octanol/air (Koa) model: 893 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.6264 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.016E+004 Log Koc: 4.305 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 = 1.975 (BCF = 94.3) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 7.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.357E+010 hours (5.656E+008 days) Half-Life from Model Lake : 1.481E+011 hours (6.17E+009 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 7.79e-006 2.03 1000 Water 8.41 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight