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2-Benzyl-5-[(2-chlorobenzyl)amino]-1,3-oxazole-4-carbonitrile
c1ccc(cc1)Cc2nc(c(o2)NCc3ccccc3Cl)C#N
InChI=1S/C18H14ClN3O/c19-15-9-5-4-8-14(15)12-21-18-16(11-20)22-17(23-18)10-13-6-2-1-3-7-13/h1-9,21H,10,12H2
FTEDMEJEEMGEJB-UHFFFAOYSA-N
CSID:724871, http://www.chemspider.com/Chemical-Structure.724871.html (accessed 08:56, May 30, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.47 (Adapted Stein & Brown method) Melting Pt (deg C): 189.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.06E-009 (Modified Grain method) Subcooled liquid VP: 4.78E-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): 1.135 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59955 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.401E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -10.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6670 Biowin2 (Non-Linear Model) : 0.8189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0069 (months ) Biowin4 (Primary Survey Model) : 2.9780 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3684 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6138 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): 6.37E-005 Pa (4.78E-007 mm Hg) Log Koa (Koawin est ): 15.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0471 Octanol/air (Koa) model: 380 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.63 Mackay model : 0.79 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2364 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.686E+004 Log Koc: 4.986 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 = 2.572 (BCF = 373.5) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 2.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.749E+009 hours (1.562E+008 days) Half-Life from Model Lake : 4.09E+010 hours (1.704E+009 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 4.29e-006 10.2 1000 Water 8.14 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 4.46 1.3e+004 0 Persistence Time: 2.99e+003 hr
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