Try beta.chemspider
- 2 of 2 defined stereocentres
4-{[(3S,4R)-4-(4-Fluorophenyl)-3-piperidinyl]methoxy}-2-methoxyphenol
COc1cc(ccc1O)OC[C@@H]2CNCC[C@H]2c3ccc(cc3)F
InChI=1S/C19H22FNO3/c1-23-19-10-16(6-7-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3/t14-,17-/m0/s1
DTXXMQRFTUCBHG-YOEHRIQHSA-N
CSID:143726, http://www.chemspider.com/Chemical-Structure.143726.html (accessed 15:02, Apr 26, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.26 (Adapted Stein & Brown method) Melting Pt (deg C): 184.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-009 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 29.72 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 139.06 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 : 5.72E-014 atm-m3/mole Group Method: 5.73E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.695E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -11.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3679 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9496 (months ) Biowin4 (Primary Survey Model) : 3.5518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4008 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3266 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): 1.99E-005 Pa (1.49E-007 mm Hg) Log Koa (Koawin est ): 15.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.151 Octanol/air (Koa) model: 1.12E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.845 Mackay model : 0.924 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.1728 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.191 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.965E+005 Log Koc: 5.293 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 = 2.401 (BCF = 251.5) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 5.73E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.86E+009 hours (7.75E+007 days) Half-Life from Model Lake : 2.029E+010 hours (8.455E+008 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 2.24e-005 0.94 1000 Water 8.46 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.73 1.3e+004 0 Persistence Time: 2.93e+003 hr
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