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5-{[3-(1H-Imidazol-1-yl)propyl]amino}-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
COc1ccc(cc1)OCc2nc(c(o2)NCCCn3ccnc3)C#N
InChI=1S/C18H19N5O3/c1-24-14-3-5-15(6-4-14)25-12-17-22-16(11-19)18(26-17)21-7-2-9-23-10-8-20-13-23/h3-6,8,10,13,21H,2,7,9,12H2,1H3
SXQNQBOPVUYJCU-UHFFFAOYSA-N
CSID:2404556, http://www.chemspider.com/Chemical-Structure.2404556.html (accessed 22:12, Jun 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.55 (Adapted Stein & Brown method) Melting Pt (deg C): 225.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-011 (Modified Grain method) Subcooled liquid VP: 5.48E-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): 20.6 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.780E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -14.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9164 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0847 (months ) Biowin4 (Primary Survey Model) : 3.3186 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1157 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2373 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): 7.31E-007 Pa (5.48E-009 mm Hg) Log Koa (Koawin est ): 17.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11 Octanol/air (Koa) model: 7.8E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4741 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.538 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3498 Log Koc: 3.544 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 = 1.277 (BCF = 18.92) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 2.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.848E+013 hours (1.603E+012 days) Half-Life from Model Lake : 4.198E+014 hours (1.749E+013 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 3.89e-008 3.07 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
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