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1-(2-Fluoroethyl)-3-piperidinyl hydroxy(diphenyl)acetate
c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCCN(C3)CCF)O
InChI=1S/C21H24FNO3/c22-13-15-23-14-7-12-19(16-23)26-20(24)21(25,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19,25H,7,12-16H2
KDHBCIPPYVMWKR-UHFFFAOYSA-N
CSID:21378955, http://www.chemspider.com/Chemical-Structure.21378955.html (accessed 22:55, Apr 24, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.81 (Adapted Stein & Brown method) Melting Pt (deg C): 174.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-010 (Modified Grain method) Subcooled liquid VP: 9.32E-009 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): 118.9 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -8.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6186 Biowin2 (Non-Linear Model) : 0.8409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1266 (months ) Biowin4 (Primary Survey Model) : 3.1294 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2651 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3077 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): 1.24E-006 Pa (9.32E-009 mm Hg) Log Koa (Koawin est ): 11.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41 Octanol/air (Koa) model: 0.0344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.733 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.0283 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.983 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.394E+004 Log Koc: 4.144 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.663E-005 L/mol-sec Kb Half-Life at pH 8: 329.604 years Kb Half-Life at pH 7: 3296.036 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.716 (BCF = 52.04) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 2.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.593E+006 hours (1.914E+005 days) Half-Life from Model Lake : 5.011E+007 hours (2.088E+006 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.0645 5.97 1000 Water 12.2 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.427 1.3e+004 0 Persistence Time: 2.12e+003 hr
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