4-(4-Bromophenyl)-4-piperidinol
c1cc(ccc1C2(CCNCC2)O)Br
InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
QNLXJYQUWCNYBH-UHFFFAOYSA-N
CSID:84760, http://www.chemspider.com/Chemical-Structure.84760.html (accessed 11:15, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.67 (Adapted Stein & Brown method) Melting Pt (deg C): 122.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-006 (Modified Grain method) Subcooled liquid VP: 1.1E-005 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): 2886 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.390E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -9.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4852 Biowin2 (Non-Linear Model) : 0.0512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3094 (weeks-months) Biowin4 (Primary Survey Model) : 3.2145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3296 Biowin6 (MITI Non-Linear Model): 0.1388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1826 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): 0.00147 Pa (1.1E-005 mm Hg) Log Koa (Koawin est ): 11.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00205 Octanol/air (Koa) model: 0.0482 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0688 Mackay model : 0.141 Octanol/air (Koa) model: 0.794 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.7116 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.355 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 264 Log Koc: 2.422 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 = 1.002 (BCF = 10.04) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 2.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.639E+007 hours (1.933E+006 days) Half-Life from Model Lake : 5.06E+008 hours (2.109E+007 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 0.000195 2.71 1000 Water 19.6 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.0996 8.1e+003 0 Persistence Time: 1.52e+003 hr
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