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4-Hydroxy-3-phenyl-2H-pyrido[1,2-a]pyrimidin-2-one
c1ccc(cc1)c2c(=O)nc3ccccn3c2O
InChI=1S/C14H10N2O2/c17-13-12(10-6-2-1-3-7-10)14(18)16-9-5-4-8-11(16)15-13/h1-9,18H
GBBNKBLSGZSWHW-UHFFFAOYSA-N
CSID:362931, http://www.chemspider.com/Chemical-Structure.362931.html (accessed 03:43, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.76 (Adapted Stein & Brown method) Melting Pt (deg C): 182.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-010 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 477.5 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.626E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -10.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9209 Biowin2 (Non-Linear Model) : 0.9271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8547 (weeks ) Biowin4 (Primary Survey Model) : 3.6383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2303 Biowin6 (MITI Non-Linear Model): 0.0670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4158 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): 2.32E-006 Pa (1.74E-008 mm Hg) Log Koa (Koawin est ): 12.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29 Octanol/air (Koa) model: 1.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.2732 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.104 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.910000 E-17 cm3/molecule-sec Half-Life = 0.394 Days (at 7E11 mol/cm3) Half-Life = 9.452 Hrs Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1652 Log Koc: 3.218 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 = 0.887 (BCF = 7.7) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 3.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.329E+009 hours (9.705E+007 days) Half-Life from Model Lake : 2.541E+010 hours (1.059E+009 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 0.000471 1.79 1000 Water 22.2 360 1000 Soil 77.7 720 1000 Sediment 0.0837 3.24e+003 0 Persistence Time: 715 hr
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