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N-Cyclohexyl-2-(2-methoxyphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
Cc1cccc(c1)c2nc(on2)CN(C3CCCCC3)C(=O)COc4ccccc4OC
InChI=1S/C25H29N3O4/c1-18-9-8-10-19(15-18)25-26-23(32-27-25)16-28(20-11-4-3-5-12-20)24(29)17-31-22-14-7-6-13-21(22)30-2/h6-10,13-15,20H,3-5,11-12,16-17H2,1-2H3
GGRUULWUHSXQLA-UHFFFAOYSA-N
CSID:2415855, http://www.chemspider.com/Chemical-Structure.2415855.html (accessed 12:54, Jun 10, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.24 (Adapted Stein & Brown method) Melting Pt (deg C): 246.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-012 (Modified Grain method) Subcooled liquid VP: 3.89E-010 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): 0.3625 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.435E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -12.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0688 Biowin2 (Non-Linear Model) : 0.9899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9914 (months ) Biowin4 (Primary Survey Model) : 3.5105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1460 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1325 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): 5.19E-008 Pa (3.89E-010 mm Hg) Log Koa (Koawin est ): 17.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.8 Octanol/air (Koa) model: 2.48E+004 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 = 74.6111 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.720 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 : 8.479E+004 Log Koc: 4.928 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 = 2.641 (BCF = 437.2) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 5.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.31E+011 hours (9.624E+009 days) Half-Life from Model Lake : 2.52E+012 hours (1.05E+011 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 9.02e-005 3.44 1000 Water 7.99 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.43 1.3e+004 0 Persistence Time: 3.02e+003 hr
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