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7-(2H-Naphtho[1,2-d][1,2,3]triazol-2-yl)-3-phenyl-2H-chromen-2-one
c1ccc(cc1)c2cc3ccc(cc3oc2=O)n4nc5ccc6ccccc6c5n4
InChI=1S/C25H15N3O2/c29-25-21(16-6-2-1-3-7-16)14-18-10-12-19(15-23(18)30-25)28-26-22-13-11-17-8-4-5-9-20(17)24(22)27-28/h1-15H
ZHMDPDYBWDMLGE-UHFFFAOYSA-N
CSID:550124, http://www.chemspider.com/Chemical-Structure.550124.html (accessed 20:24, Apr 24, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.86 (Adapted Stein & Brown method) Melting Pt (deg C): 266.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-014 (Modified Grain method) Subcooled liquid VP: 2.84E-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): 0.006883 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.705E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -12.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8644 Biowin2 (Non-Linear Model) : 0.9664 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5008 (weeks-months) Biowin4 (Primary Survey Model) : 3.5198 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0186 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1834 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): 3.79E-009 Pa (2.84E-011 mm Hg) Log Koa (Koawin est ): 18.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 792 Octanol/air (Koa) model: 4.9E+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 = 37.5326 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.420 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 1.453E+007 Log Koc: 7.162 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 = 3.451 (BCF = 2824) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 3.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.838E+011 hours (1.599E+010 days) Half-Life from Model Lake : 4.187E+012 hours (1.745E+011 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.000875 0.941 1000 Water 6.12 900 1000 Soil 62.3 1.8e+003 1000 Sediment 31.6 8.1e+003 0 Persistence Time: 2.58e+003 hr
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