6-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4(3H,5H)-dione
Cn1c2c(c(=O)[nH]c1=O)C(C3=C(c4ccccc4C3=N2)O)c5ccc(c(c5)OC)O
InChI=1S/C22H17N3O5/c1-25-20-17(21(28)24-22(25)29)15(10-7-8-13(26)14(9-10)30-2)16-18(23-20)11-5-3-4-6-12(11)19(16)27/h3-9,15,26-27H,1-2H3,(H,24,28,29)
MRZZGIZRYPHYLE-UHFFFAOYSA-N
CSID:21340298, http://www.chemspider.com/Chemical-Structure.21340298.html (accessed 08:21, Mar 29, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 726.26 (Adapted Stein & Brown method) Melting Pt (deg C): 318.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-021 (Modified Grain method) Subcooled liquid VP: 1.32E-017 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): 2.65 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040393 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.320E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0166 Biowin2 (Non-Linear Model) : 0.8940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3911 (weeks-months) Biowin4 (Primary Survey Model) : 3.4435 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0188 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3191 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): 1.76E-015 Pa (1.32E-017 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+009 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.3940 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min 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 : 6893 Log Koc: 3.838 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 = 2.043 (BCF = 110.3) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 1.32E-021 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.909E+017 hours (3.712E+016 days) Half-Life from Model Lake : 9.719E+018 hours (4.049E+017 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 0.00134 0.152 1000 Water 12.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 1.07 8.1e+003 0 Persistence Time: 1.61e+003 hr
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