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2-[(2-Methoxyphenoxy)methyl]-8,9-diphenylfuro[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
COc1ccccc1OCc2nc3c4c(c(oc4ncn3n2)c5ccccc5)c6ccccc6
InChI=1S/C27H20N4O3/c1-32-20-14-8-9-15-21(20)33-16-22-29-26-24-23(18-10-4-2-5-11-18)25(19-12-6-3-7-13-19)34-27(24)28-17-31(26)30-22/h2-15,17H,16H2,1H3
GLJLBSWLDMGYMH-UHFFFAOYSA-N
CSID:1084142, http://www.chemspider.com/Chemical-Structure.1084142.html (accessed 23:41, May 18, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.04 (Adapted Stein & Brown method) Melting Pt (deg C): 276.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-014 (Modified Grain method) Subcooled liquid VP: 8.36E-012 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): 0.00325 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.578E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -13.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0540 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1359 (months ) Biowin4 (Primary Survey Model) : 3.3647 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1637 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1101 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): 1.11E-009 Pa (8.36E-012 mm Hg) Log Koa (Koawin est ): 18.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+003 Octanol/air (Koa) model: 2.12E+006 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 = 48.0982 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.669 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 : 2.053E+007 Log Koc: 7.312 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 = 3.412 (BCF = 2584) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 6.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.006E+012 hours (8.36E+010 days) Half-Life from Model Lake : 2.189E+013 hours (9.12E+011 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.000435 5.34 1000 Water 4.74 1.44e+003 1000 Soil 65.6 2.88e+003 1000 Sediment 29.6 1.3e+004 0 Persistence Time: 3.99e+003 hr
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