Try beta.chemspider
2,2'-(2,6-Pyridinediyl)bis(1,3-benzoxazol-5-amine)
c1cc(nc(c1)c2nc3cc(ccc3o2)N)c4nc5cc(ccc5o4)N
InChI=1S/C19H13N5O2/c20-10-4-6-16-14(8-10)23-18(25-16)12-2-1-3-13(22-12)19-24-15-9-11(21)5-7-17(15)26-19/h1-9H,20-21H2
BNYKWRVCNICJSW-UHFFFAOYSA-N
CSID:929651, http://www.chemspider.com/Chemical-Structure.929651.html (accessed 19:43, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.92 (Adapted Stein & Brown method) Melting Pt (deg C): 252.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-013 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 11.41 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 673.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.44E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.249E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -20.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0380 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9563 (months ) Biowin4 (Primary Survey Model) : 3.1169 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5842 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0626 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): 2.29E-008 Pa (1.72E-010 mm Hg) Log Koa (Koawin est ): 22.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 131 Octanol/air (Koa) model: 6.34E+009 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 = 191.8262 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 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 : 4.478E+006 Log Koc: 6.651 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 = 0.801 (BCF = 6.326) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 8.44E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.285E+019 hours (5.356E+017 days) Half-Life from Model Lake : 1.402E+020 hours (5.843E+018 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 5.53e-012 1.34 1000 Water 24.2 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.85e+003 hr
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