(4-Benzyl-1-piperidinyl)[5-(3-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methanone
Cc1ccc(cc1F)c2cc(no2)C(=O)N3CCC(CC3)Cc4ccccc4
InChI=1S/C23H23FN2O2/c1-16-7-8-19(14-20(16)24)22-15-21(25-28-22)23(27)26-11-9-18(10-12-26)13-17-5-3-2-4-6-17/h2-8,14-15,18H,9-13H2,1H3
IXZAQBMTQMSWGH-UHFFFAOYSA-N
CSID:12262553, http://www.chemspider.com/Chemical-Structure.12262553.html (accessed 10:49, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.15 (Adapted Stein & Brown method) Melting Pt (deg C): 214.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-010 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 0.06989 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.475E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -10.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2050 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7740 (months ) Biowin4 (Primary Survey Model) : 3.3884 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1187 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3066 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): 2.88E-006 Pa (2.16E-008 mm Hg) Log Koa (Koawin est ): 15.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04 Octanol/air (Koa) model: 1.9E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.0973 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.54E+006 Log Koc: 6.405 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 = 3.605 (BCF = 4026) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.26E+008 hours (3.858E+007 days) Half-Life from Model Lake : 1.01E+010 hours (4.209E+008 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.000221 5.45 1000 Water 3.69 1.44e+003 1000 Soil 58.8 2.88e+003 1000 Sediment 37.5 1.3e+004 0 Persistence Time: 4.46e+003 hr
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