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4-(1,3-Benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine
CC1=CC(=NC(=N1)OC2=CC=C(C=C2)N3C=CN=C3)OC4=CC5=C(C=C4)OCO5
InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
QQBNDYARFVOEGW-UHFFFAOYSA-N
CSID:8332588, http://www.chemspider.com/Chemical-Structure.8332588.html (accessed 03:36, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.84 (Adapted Stein & Brown method) Melting Pt (deg C): 248.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-012 (Modified Grain method) Subcooled liquid VP: 3.13E-010 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): 0.5272 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.154E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -13.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1450 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0336 (months ) Biowin4 (Primary Survey Model) : 3.5273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4892 Biowin6 (MITI Non-Linear Model): 0.1779 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0066 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): 4.17E-008 Pa (3.13E-010 mm Hg) Log Koa (Koawin est ): 18.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.9 Octanol/air (Koa) model: 4.92E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.6021 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.386 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.356E+004 Log Koc: 4.971 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 = 2.759 (BCF = 573.5) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 3.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.061E+012 hours (1.275E+011 days) Half-Life from Model Lake : 3.339E+013 hours (1.391E+012 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 7.84e-006 2.77 1000 Water 7.7 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 7.43 1.3e+004 0 Persistence Time: 3.09e+003 hr
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