Try beta.chemspider
1-{[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4-piperidinecarboxamide
Cc1c(nc(o1)c2ccc(cc2)Cl)CN3CCC(CC3)C(=O)NC4CCCc5c4cccc5
InChI=1S/C27H30ClN3O2/c1-18-25(30-27(33-18)21-9-11-22(28)12-10-21)17-31-15-13-20(14-16-31)26(32)29-24-8-4-6-19-5-2-3-7-23(19)24/h2-3,5,7,9-12,20,24H,4,6,8,13-17H2,1H3,(H,29,32)
MBYYEPXDLJUCOC-UHFFFAOYSA-N
CSID:20262604, http://www.chemspider.com/Chemical-Structure.20262604.html (accessed 21:08, Apr 25, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.10 (Adapted Stein & Brown method) Melting Pt (deg C): 273.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-014 (Modified Grain method) Subcooled liquid VP: 1.2E-011 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): 0.03104 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.347E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -15.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4585 Biowin2 (Non-Linear Model) : 0.0185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5085 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7933 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5035 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1208 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): 1.6E-009 Pa (1.2E-011 mm Hg) Log Koa (Koawin est ): 21.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87E+003 Octanol/air (Koa) model: 2.5E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.5301 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.901 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.189E+007 Log Koc: 7.857 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 = 3.441 (BCF = 2760) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 5.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.19E+014 hours (9.123E+012 days) Half-Life from Model Lake : 2.389E+015 hours (9.953E+013 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 1.05e-006 1.8 1000 Water 2.2 4.32e+003 1000 Soil 73.9 8.64e+003 1000 Sediment 23.9 3.89e+004 0 Persistence Time: 1.07e+004 hr
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