Try beta.chemspider
2-[8,9-Dimethyl-7-(2-pyridinylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-naphthol
Cc1c(n(c2c1c3nc(nn3cn2)c4ccc5ccccc5c4O)Cc6ccccn6)C
InChI=1S/C25H20N6O/c1-15-16(2)30(13-18-8-5-6-12-26-18)24-21(15)25-28-23(29-31(25)14-27-24)20-11-10-17-7-3-4-9-19(17)22(20)32/h3-12,14,32H,13H2,1-2H3
WBOTVKUWROHTOI-UHFFFAOYSA-N
CSID:21356359, http://www.chemspider.com/Chemical-Structure.21356359.html (accessed 06:09, May 20, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.32 (Adapted Stein & Brown method) Melting Pt (deg C): 281.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-016 (Modified Grain method) Subcooled liquid VP: 2.59E-013 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): 1.596 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0049256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.314E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -19.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6179 Biowin2 (Non-Linear Model) : 0.0733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9625 (months ) Biowin4 (Primary Survey Model) : 3.1250 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3904 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2427 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): 3.45E-011 Pa (2.59E-013 mm Hg) Log Koa (Koawin est ): 23.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+004 Octanol/air (Koa) model: 1.78E+011 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 = 111.5478 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 9.134E+007 Log Koc: 7.961 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 = 2.840 (BCF = 691.2) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 1.34E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.959E+017 hours (3.733E+016 days) Half-Life from Model Lake : 9.774E+018 hours (4.072E+017 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 4.01e-008 2.3 1000 Water 7.44 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.26 1.3e+004 0 Persistence Time: 3.15e+003 hr
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