Try beta.chemspider
1-(2-Bromophenoxy)-3-(2,2,6,6-tetramethyl-1-piperidinyl)-2-propanol
CC1(CCCC(N1CC(COc2ccccc2Br)O)(C)C)C
InChI=1S/C18H28BrNO2/c1-17(2)10-7-11-18(3,4)20(17)12-14(21)13-22-16-9-6-5-8-15(16)19/h5-6,8-9,14,21H,7,10-13H2,1-4H3
XENPODWNAKEKAQ-UHFFFAOYSA-N
CSID:3916178, http://www.chemspider.com/Chemical-Structure.3916178.html (accessed 22:08, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.32 (Adapted Stein & Brown method) Melting Pt (deg C): 159.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-009 (Modified Grain method) Subcooled liquid VP: 1.38E-007 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): 10.78 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.590E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -9.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1784 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6676 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7716 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3258 Biowin6 (MITI Non-Linear Model): 0.0870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7704 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): 1.84E-005 Pa (1.38E-007 mm Hg) Log Koa (Koawin est ): 13.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.163 Octanol/air (Koa) model: 8.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.855 Mackay model : 0.929 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1761 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3339 Log Koc: 3.524 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 = 1.936 (BCF = 86.22) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.667E+007 hours (3.611E+006 days) Half-Life from Model Lake : 9.455E+008 hours (3.94E+007 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000175 2.44 1000 Water 3.81 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.29 3.89e+004 0 Persistence Time: 8.3e+003 hr
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