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5-[(4-Methoxybenzyl)amino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
COc1ccc(cc1)CNc2c(nc(o2)COc3ccc(cc3)OC)C#N
InChI=1S/C20H19N3O4/c1-24-15-5-3-14(4-6-15)12-22-20-18(11-21)23-19(27-20)13-26-17-9-7-16(25-2)8-10-17/h3-10,22H,12-13H2,1-2H3
KVXFOQCNDQHEHG-UHFFFAOYSA-N
CSID:901592, http://www.chemspider.com/Chemical-Structure.901592.html (accessed 15:41, Apr 26, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.14 (Adapted Stein & Brown method) Melting Pt (deg C): 208.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-010 (Modified Grain method) Subcooled liquid VP: 4.6E-008 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): 4.121 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.078E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -14.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0426 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0000 (months ) Biowin4 (Primary Survey Model) : 3.3783 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0799 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1551 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): 6.13E-006 Pa (4.6E-008 mm Hg) Log Koa (Koawin est ): 17.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.489 Octanol/air (Koa) model: 1.68E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.9427 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.835 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.475E+004 Log Koc: 4.738 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 = 1.841 (BCF = 69.42) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 7.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.572E+013 hours (6.549E+011 days) Half-Life from Model Lake : 1.715E+014 hours (7.145E+012 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 9.59e-009 3.67 1000 Water 9.64 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.502 1.3e+004 0 Persistence Time: 2.78e+003 hr
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