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N-Cyclohexyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclohexanecarboxamide
COc1ccc(cc1)c2nc(on2)CN(C3CCCCC3)C(=O)C4CCCCC4
InChI=1S/C23H31N3O3/c1-28-20-14-12-17(13-15-20)22-24-21(29-25-22)16-26(19-10-6-3-7-11-19)23(27)18-8-4-2-5-9-18/h12-15,18-19H,2-11,16H2,1H3
PMLMLBJLDROYMZ-UHFFFAOYSA-N
CSID:4995154, http://www.chemspider.com/Chemical-Structure.4995154.html (accessed 16:12, May 13, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.61 (Adapted Stein & Brown method) Melting Pt (deg C): 225.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-011 (Modified Grain method) Subcooled liquid VP: 5.46E-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): 0.08796 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8911 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.301E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -10.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9004 Biowin2 (Non-Linear Model) : 0.9092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2084 (months ) Biowin4 (Primary Survey Model) : 3.5568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0511 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1436 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): 7.28E-007 Pa (5.46E-009 mm Hg) Log Koa (Koawin est ): 16.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.12 Octanol/air (Koa) model: 4.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.5215 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.746 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.766E+004 Log Koc: 4.830 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 = 3.409 (BCF = 2564) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 2.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.096E+009 hours (1.707E+008 days) Half-Life from Model Lake : 4.468E+010 hours (1.862E+009 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.000235 3.49 1000 Water 4.74 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 29.6 1.3e+004 0 Persistence Time: 3.99e+003 hr
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