7-(4-Methoxyphenyl)-6-phenyl-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
COc1ccc(cc1)C2C3=C(c4ccccc4OC3c5ccccc5)N=C6N2NC=N6
InChI=1S/C25H20N4O2/c1-30-18-13-11-16(12-14-18)23-21-22(28-25-26-15-27-29(23)25)19-9-5-6-10-20(19)31-24(21)17-7-3-2-4-8-17/h2-15,23-24H,1H3,(H,26,27,28)
GLOLAXUGTAMTBZ-UHFFFAOYSA-N
CSID:4582591, http://www.chemspider.com/Chemical-Structure.4582591.html (accessed 15:30, Mar 29, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.79 (Adapted Stein & Brown method) Melting Pt (deg C): 271.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-014 (Modified Grain method) Subcooled liquid VP: 1.56E-011 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): 0.1409 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.160E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -14.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9450 Biowin2 (Non-Linear Model) : 0.9708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2023 (months ) Biowin4 (Primary Survey Model) : 3.4176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3854 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1958 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): 2.08E-009 Pa (1.56E-011 mm Hg) Log Koa (Koawin est ): 19.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+003 Octanol/air (Koa) model: 5.87E+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 = 217.7127 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 8.689E+006 Log Koc: 6.939 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 = 3.163 (BCF = 1456) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.106E+013 hours (4.608E+011 days) Half-Life from Model Lake : 1.206E+014 hours (5.027E+012 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 4.45e-005 0.246 1000 Water 6.1 1.44e+003 1000 Soil 74.4 2.88e+003 1000 Sediment 19.5 1.3e+004 0 Persistence Time: 3.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight