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1-[4-(Adamantan-1-yl)phenoxy]-3-(4-methyl-1-piperidinyl)-2-propanol
CC1CCN(CC1)CC(COc2ccc(cc2)C34CC5CC(C3)CC(C5)C4)O
InChI=1S/C25H37NO2/c1-18-6-8-26(9-7-18)16-23(27)17-28-24-4-2-22(3-5-24)25-13-19-10-20(14-25)12-21(11-19)15-25/h2-5,18-21,23,27H,6-17H2,1H3
ZYDRSSLYIKMBKE-UHFFFAOYSA-N
CSID:2050233, http://www.chemspider.com/Chemical-Structure.2050233.html (accessed 01:43, May 22, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.95 (Adapted Stein & Brown method) Melting Pt (deg C): 197.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-011 (Modified Grain method) Subcooled liquid VP: 1.76E-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): 0.2354 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42753 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-011 atm-m3/mole Group Method: 1.04E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.725E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -9.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4664 Biowin2 (Non-Linear Model) : 0.0466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9864 (months ) Biowin4 (Primary Survey Model) : 3.0595 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2386 Biowin6 (MITI Non-Linear Model): 0.0278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8797 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): 2.35E-007 Pa (1.76E-009 mm Hg) Log Koa (Koawin est ): 15.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.8 Octanol/air (Koa) model: 469 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.5070 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.771 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.031E+005 Log Koc: 5.308 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 = 3.360 (BCF = 2290) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 1.04E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.103E+009 hours (4.594E+007 days) Half-Life from Model Lake : 1.203E+010 hours (5.012E+008 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.00158 1.54 1000 Water 2.18 1.44e+003 1000 Soil 47.5 2.88e+003 1000 Sediment 50.3 1.3e+004 0 Persistence Time: 5.24e+003 hr
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