Try beta.chemspider
6-(5-Fluoro-2-hydroxybenzoyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
Cn1c2c(cc(cn2)C(=O)c3cc(ccc3O)F)c(=O)n(c1=O)C
InChI=1S/C16H12FN3O4/c1-19-14-11(15(23)20(2)16(19)24)5-8(7-18-14)13(22)10-6-9(17)3-4-12(10)21/h3-7,21H,1-2H3
ZEDWBGSBSIYSPN-UHFFFAOYSA-N
CSID:3969301, http://www.chemspider.com/Chemical-Structure.3969301.html (accessed 09:51, May 11, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.40 (Adapted Stein & Brown method) Melting Pt (deg C): 230.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-012 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 171.6 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 203.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.823E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -14.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2511 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8843 (months ) Biowin4 (Primary Survey Model) : 3.3848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0597 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5297 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): 4.13E-008 Pa (3.1E-010 mm Hg) Log Koa (Koawin est ): 16.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 72.6 Octanol/air (Koa) model: 1.54E+004 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 = 12.5442 E-12 cm3/molecule-sec Half-Life = 0.853 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.232 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 : 174 Log Koc: 2.240 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 = 0.499 (BCF = 3.157) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.106E+012 hours (2.544E+011 days) Half-Life from Model Lake : 6.661E+013 hours (2.775E+012 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 4.18e-006 20.5 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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