Try beta.chemspider
N-Isopropyl-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-diphenylacetamide
Cc1ccc(cc1)c2nc(on2)CN(C(C)C)C(=O)C(c3ccccc3)c4ccccc4
InChI=1S/C27H27N3O2/c1-19(2)30(18-24-28-26(29-32-24)23-16-14-20(3)15-17-23)27(31)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,19,25H,18H2,1-3H3
JQUOFAHAMJTJLC-UHFFFAOYSA-N
CSID:1654314, http://www.chemspider.com/Chemical-Structure.1654314.html (accessed 16:47, May 19, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.72 (Adapted Stein & Brown method) Melting Pt (deg C): 243.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-012 (Modified Grain method) Subcooled liquid VP: 5.4E-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): 0.04149 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.104E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -12.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1206 Biowin2 (Non-Linear Model) : 0.9880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0989 (months ) Biowin4 (Primary Survey Model) : 3.3119 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3860 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4169 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): 7.2E-008 Pa (5.4E-010 mm Hg) Log Koa (Koawin est ): 17.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.7 Octanol/air (Koa) model: 1.05E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.1132 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.783 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 : 7.138E+006 Log Koc: 6.854 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 = 3.546 (BCF = 3515) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 1.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.528E+010 hours (2.72E+009 days) Half-Life from Model Lake : 7.122E+011 hours (2.967E+010 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.000157 5.57 1000 Water 4.01 1.44e+003 1000 Soil 61 2.88e+003 1000 Sediment 35 1.3e+004 0 Persistence Time: 4.31e+003 hr
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