- 2 of 3 defined stereocentres
(1R,13R)-10-(3-Fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol
FCCCN3C2Cc1c(cc(O)cc1)[C@@]([C@H]2C)(CC3)C
InChI=1S/C17H24FNO/c1-12-16-10-13-4-5-14(20)11-15(13)17(12,2)6-9-19(16)8-3-7-18/h4-5,11-12,16,20H,3,6-10H2,1-2H3/t12-,16?,17+/m0/s1
DBYKZHOWVBRCTO-QMEQOSATSA-N
CSID:8531614, http://www.chemspider.com/Chemical-Structure.8531614.html (accessed 14:56, Mar 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.19 (Adapted Stein & Brown method) Melting Pt (deg C): 133.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-006 (Modified Grain method) Subcooled liquid VP: 2.04E-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): 185.6 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.511 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 : 9.52E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.264E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -7.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3968 Biowin2 (Non-Linear Model) : 0.0326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1008 (months ) Biowin4 (Primary Survey Model) : 2.9773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1337 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1427 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): 0.00272 Pa (2.04E-005 mm Hg) Log Koa (Koawin est ): 11.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0011 Octanol/air (Koa) model: 0.0871 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0383 Mackay model : 0.0811 Octanol/air (Koa) model: 0.874 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.8981 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0597 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.155E+005 Log Koc: 5.333 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 = 2.491 (BCF = 309.8) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 9.52E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.024E+006 hours (4.268E+004 days) Half-Life from Model Lake : 1.117E+007 hours (4.656E+005 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.00403 1.22 1000 Water 8.88 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 3.74 1.3e+004 0 Persistence Time: 2.72e+003 hr
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