- 1 of 1 defined stereocentres
(2S)-1-[(2-Fluorobenzyl)oxy]-3-(1-pyrrolidinyl)-2-propanol
c1ccc(c(c1)COC[C@H](CN2CCCC2)O)F
InChI=1S/C14H20FNO2/c15-14-6-2-1-5-12(14)10-18-11-13(17)9-16-7-3-4-8-16/h1-2,5-6,13,17H,3-4,7-11H2/t13-/m0/s1
HWPXULNASVXWSB-ZDUSSCGKSA-N
CSID:1729879, http://www.chemspider.com/Chemical-Structure.1729879.html (accessed 12:15, Mar 29, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.36 (Adapted Stein & Brown method) Melting Pt (deg C): 106.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-006 (Modified Grain method) Subcooled liquid VP: 8.63E-006 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): 1.221e+004 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.352e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-012 atm-m3/mole Group Method: 3.97E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.713E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -10.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5769 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1289 (months ) Biowin4 (Primary Survey Model) : 3.3274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1579 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3462 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): 0.00115 Pa (8.63E-006 mm Hg) Log Koa (Koawin est ): 11.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00261 Octanol/air (Koa) model: 0.094 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0861 Mackay model : 0.173 Octanol/air (Koa) model: 0.883 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.2617 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.085 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 132.4 Log Koc: 2.122 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 = -0.199 (BCF = 0.6326) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 3.97E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.347E+010 hours (9.78E+008 days) Half-Life from Model Lake : 2.561E+011 hours (1.067E+010 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 4e-007 2.17 1000 Water 34.6 1.44e+003 1000 Soil 65.3 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.49e+003 hr
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