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2-[(4-Methoxyphenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazole-4-carbonitrile
COc1ccc(cc1)N2CCN(CC2)c3c(nc(o3)COc4ccc(cc4)OC)C#N
InChI=1S/C23H24N4O4/c1-28-18-5-3-17(4-6-18)26-11-13-27(14-12-26)23-21(15-24)25-22(31-23)16-30-20-9-7-19(29-2)8-10-20/h3-10H,11-14,16H2,1-2H3
SQTTWUISZKOQOH-UHFFFAOYSA-N
CSID:921218, http://www.chemspider.com/Chemical-Structure.921218.html (accessed 01:58, May 3, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.91 (Adapted Stein & Brown method) Melting Pt (deg C): 231.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-011 (Modified Grain method) Subcooled liquid VP: 2.64E-009 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): 1.032 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.578E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -15.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8396 Biowin2 (Non-Linear Model) : 0.9817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5036 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0387 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1896 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): 3.52E-007 Pa (2.64E-009 mm Hg) Log Koa (Koawin est ): 18.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52 Octanol/air (Koa) model: 1.99E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.5649 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.632E+005 Log Koc: 5.420 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 = 2.077 (BCF = 119.4) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.23E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.761E+013 hours (4.067E+012 days) Half-Life from Model Lake : 1.065E+015 hours (4.437E+013 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 1.12e-008 1.25 1000 Water 4.58 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.677 3.89e+004 0 Persistence Time: 7.73e+003 hr
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