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N-Benzyl-N-isopropyl-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
Cc1c(c(no1)c2ccccc2)C(=O)N(Cc3ccccc3)C(C)C
InChI=1S/C21H22N2O2/c1-15(2)23(14-17-10-6-4-7-11-17)21(24)19-16(3)25-22-20(19)18-12-8-5-9-13-18/h4-13,15H,14H2,1-3H3
HFLIAWGRIUPUSS-UHFFFAOYSA-N
CSID:643262, http://www.chemspider.com/Chemical-Structure.643262.html (accessed 04:00, May 8, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.52 (Adapted Stein & Brown method) Melting Pt (deg C): 199.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-009 (Modified Grain method) Subcooled liquid VP: 1.35E-007 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): 3.75 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.276E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -10.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1093 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3751 (weeks-months) Biowin4 (Primary Survey Model) : 3.5119 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1380 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9538 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): 1.8E-005 Pa (1.35E-007 mm Hg) Log Koa (Koawin est ): 14.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.167 Octanol/air (Koa) model: 33.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.93 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.5864 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.942E+005 Log Koc: 5.596 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 = 2.286 (BCF = 193.2) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.931E+008 hours (3.305E+007 days) Half-Life from Model Lake : 8.652E+009 hours (3.605E+008 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 9.49e-005 5.76 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.98 8.1e+003 0 Persistence Time: 1.88e+003 hr
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