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1-[4-(1,3-Benzoxazol-2-yl)-1-piperidinyl]-2-(2-fluorophenoxy)-1-propanone
CC(C(=O)N1CCC(CC1)c2nc3ccccc3o2)Oc4ccccc4F
InChI=1S/C21H21FN2O3/c1-14(26-18-8-4-2-6-16(18)22)21(25)24-12-10-15(11-13-24)20-23-17-7-3-5-9-19(17)27-20/h2-9,14-15H,10-13H2,1H3
ZIPITUTUMRJZCA-UHFFFAOYSA-N
CSID:12260964, http://www.chemspider.com/Chemical-Structure.12260964.html (accessed 13:23, Jun 17, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.88 (Adapted Stein & Brown method) Melting Pt (deg C): 204.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-009 (Modified Grain method) Subcooled liquid VP: 7.86E-008 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): 1.524 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8196 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.181E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -11.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1589 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7909 (months ) Biowin4 (Primary Survey Model) : 3.5437 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0400 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1241 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): 1.05E-005 Pa (7.86E-008 mm Hg) Log Koa (Koawin est ): 16.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.286 Octanol/air (Koa) model: 2.78E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.1979 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.882 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.829E+005 Log Koc: 5.894 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 = 2.453 (BCF = 283.9) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 2.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.132E+010 hours (1.721E+009 days) Half-Life from Model Lake : 4.507E+011 hours (1.878E+010 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 2.04e-006 3.76 1000 Water 8.36 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
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