Try beta.chemspider
- 2 of 2 defined stereocentres
(3S,4R)-4-(4-Fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine
COc1ccc(cc1)OC[C@@H]2CNCC[C@H]2c3ccc(cc3)F
InChI=1S/C19H22FNO2/c1-22-17-6-8-18(9-7-17)23-13-15-12-21-11-10-19(15)14-2-4-16(20)5-3-14/h2-9,15,19,21H,10-13H2,1H3/t15-,19-/m0/s1
DENRAWQJOJWLNZ-KXBFYZLASA-N
CSID:113167, http://www.chemspider.com/Chemical-Structure.113167.html (accessed 19:23, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.43 (Adapted Stein & Brown method) Melting Pt (deg C): 150.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-007 (Modified Grain method) Subcooled liquid VP: 6.13E-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): 8.695 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-010 atm-m3/mole Group Method: 4.66E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.532E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -7.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2597 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9286 (months ) Biowin4 (Primary Survey Model) : 3.5352 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3924 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1504 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): 0.000817 Pa (6.13E-006 mm Hg) Log Koa (Koawin est ): 12.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00367 Octanol/air (Koa) model: 0.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.227 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.3664 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.000 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.189E+005 Log Koc: 5.075 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 = 2.967 (BCF = 927.8) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 4.66E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.231E+005 hours (9297 days) Half-Life from Model Lake : 2.434E+006 hours (1.014E+005 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.0151 2 1000 Water 8.13 1.44e+003 1000 Soil 77.3 2.88e+003 1000 Sediment 14.6 1.3e+004 0 Persistence Time: 2.69e+003 hr
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