Try beta.chemspider
2-Phenyl-2H-phenanthro[9,10-d][1,2,3]triazole
c1ccc(cc1)n2nc3c4ccccc4c5ccccc5c3n2
InChI=1S/C20H13N3/c1-2-8-14(9-3-1)23-21-19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(19)22-23/h1-13H
YEYUESDYKNXPEY-UHFFFAOYSA-N
CSID:544146, http://www.chemspider.com/Chemical-Structure.544146.html (accessed 09:24, Jul 6, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.96 (Adapted Stein & Brown method) Melting Pt (deg C): 208.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-010 (Modified Grain method) Subcooled liquid VP: 4.38E-008 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): 0.03123 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.110E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -9.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0777 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7692 (months ) Biowin4 (Primary Survey Model) : 2.7243 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0597 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1863 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): 5.84E-006 Pa (4.38E-008 mm Hg) Log Koa (Koawin est ): 14.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.514 Octanol/air (Koa) model: 225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.3875 E-12 cm3/molecule-sec Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.089 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.936E+006 Log Koc: 6.693 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 = 3.368 (BCF = 2333) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 5.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.981E+008 hours (8.253E+006 days) Half-Life from Model Lake : 2.161E+009 hours (9.003E+007 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.00051 8.18 1000 Water 5 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 27.6 1.3e+004 0 Persistence Time: 3.89e+003 hr
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